Showing metabocard for 2-acetyl-2-thiazoline (MMDBc0033475)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:12 UTC
Update Date2025-01-16 02:28:20 UTC
Metabolite IDMMDBc0033475
Metabolite Identification
Common Name2-acetyl-2-thiazoline
Description2-Acetyl-4,5-dihydrothiazole is found in alcoholic beverages. 2-Acetyl-4,5-dihydrothiazole is reported in beef broth, roast beef and overpasteurized beer. Roasted meat-like flavour ingredient.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005603cfa56508>


  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00005603cfa56508>

HMDB0033561
     RDKit          3D
2-Acetyl-4,5-dihydrothiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6944   -0.0429   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.7448   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.7477   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.4388   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.5162    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -0.6582    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.0511   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.3451   -0.7164 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.5630    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.6390   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.7826   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.7619    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -0.1523    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3039    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.6910   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for #<Metabolite:0x00005603cfa56508>


  Mrv0541 05061307112D          

  8  8  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033475

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C1=NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3

> <INCHI_KEY>
FZOZFDAMVVEZSJ-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.87964924613872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.004858061

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.381740023796716

> <JCHEM_PKA_STRONGEST_BASIC>
2.3722765625041187

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
34.2425

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005603cfa56508>

HMDB0033561
     RDKit          3D
2-Acetyl-4,5-dihydrothiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.6944   -0.0429   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.7448   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    1.7477   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.4388   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.5162    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070   -0.6582    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.0511   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    1.3451   -0.7164 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.5630    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.6390   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -0.7826   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.7619    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -0.1523    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    0.3039    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370   -0.6910   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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PDB for #<Metabolite:0x00005603cfa56508>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    1    5    7                                                  
CONECT    5    4    6    8                                                  
CONECT    6    2    5                                                       
CONECT    7    4                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00005603cfa56508>

COMPND    HMDB0033561
HETATM    1  C1  UNL     1       2.694  -0.043  -0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.501   0.745  -0.611  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.748   1.748  -1.352  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.155   0.439  -0.229  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.237  -0.516   0.496  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.607  -0.658   0.766  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.454  -0.051  -0.327  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.305   1.345  -0.716  1.00  0.00           S  
HETATM    9  H1  UNL     1       2.553  -0.563   0.759  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.563   0.639  -0.066  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.997  -0.783  -0.964  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.814  -1.762   0.835  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.944  -0.152   1.708  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.414   0.304   0.002  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.437  -0.691  -1.217  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7   12   13
CONECT    7    8   14   15
END
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SMILES for #<Metabolite:0x00005603cfa56508>

CC(=O)C1=NCCS1
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INCHI for #<Metabolite:0x00005603cfa56508>

InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
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Synonyms
ValueSource
1-(4,5-dihydro-1,3-Thiazol-2-yl)ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)-ethanoneHMDB
1-(4,5-dihydro-2-Thiazolyl)ethanone, 9ciHMDB
2-Acetyl-2-thiazolineHMDB
2-AcetylthiazolineHMDB
2-Thiazoline, 2-acetylHMDB
AcetylthiazolineHMDB
FEMA 3817HMDB
Methyl 2-thiazolin-2-yl ketone, 8ciHMDB
Molecular FormulaC5H7NOS
Average Mass129.18
Monoisotopic Mass129.024834541
IUPAC Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
CAS Registry Number29926-41-8
SMILES
CC(=O)C1=NCCS1
InChI Identifier
InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
InChI KeyFZOZFDAMVVEZSJ-UHFFFAOYSA-N