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Showing metabocard for 2-Acetylthiazole (HMDB0032964)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:59 UTC
Update Date2023-02-21 17:22:52 UTC
HMDB IDHMDB0032964
Secondary Accession Numbers
  • HMDB32964
Metabolite Identification
Common Name2-Acetylthiazole
Description2-Acetylthiazole belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylthiazole is a chocolate, hazelnut, and nut tasting compound. 2-Acetylthiazole has been detected, but not quantified in, several different foods, such as alcoholic beverages, kohlrabis (Brassica oleracea var. gongylodes), brassicas, corns (Zea mays), and oyster mushrooms (Pleurotus ostreatus). This could make 2-acetylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetylthiazole.
Structure
Data?1677000172
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032964 (2-Acetylthiazole)

  Mrv0541 05061306492D          

  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  2  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 HMDB0032964 (2-Acetylthiazole)

HMDB0032964
     RDKit          3D
2-Acetylthiazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3723   -0.1316    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.5558   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4063   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2848   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.5504    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.6506    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.1310    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.9768   -0.6499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.6520    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.7688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.7521   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.3419    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.1888    0.2991 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  2  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
  7 13  1  0
M  END
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3D SDF for HMDB0032964 (2-Acetylthiazole)

  Mrv0541 05061306492D          

  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  2  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>
HMDB0032964

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

> <INCHI_KEY>
MOMFXATYAINJML-UHFFFAOYSA-N

> <FORMULA>
C5H5NOS

> <MOLECULAR_WEIGHT>
127.164

> <EXACT_MASS>
127.009184477

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.148938248643589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5672310023333332

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81249777840626

> <JCHEM_PKA_STRONGEST_BASIC>
0.6195587179816731

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
31.146400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032964 (2-Acetylthiazole)

HMDB0032964
     RDKit          3D
2-Acetylthiazole
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3723   -0.1316    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.5558   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4063   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2848   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.5504    0.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.6506    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.1310    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.9768   -0.6499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    0.6520    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -0.7688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.7521   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -1.3419    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.1888    0.2991 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  2  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
  7 13  1  0
M  END
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PDB for HMDB0032964 (2-Acetylthiazole)

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 HMDB0032964 (2-Acetylthiazole)

COMPND    HMDB0032964
HETATM    1  C1  UNL     1      -2.372  -0.132   0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.249   0.556  -0.365  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.507   1.406  -1.269  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.149   0.285  -0.005  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.626  -0.550   0.895  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.912  -0.651   1.071  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.724   0.131   0.299  1.00  0.00           C  
HETATM    8  S1  UNL     1       1.561   0.977  -0.650  1.00  0.00           S  
HETATM    9  H1  UNL     1      -3.057   0.652   0.717  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.994  -0.769   1.127  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.970  -0.752  -0.429  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.348  -1.342   1.817  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.828   0.189   0.299  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    7   12
CONECT    7    8   13
END
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SMILES for HMDB0032964 (2-Acetylthiazole)

CC(=O)C1=NC=CS1
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INCHI for HMDB0032964 (2-Acetylthiazole)

InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(1,3-Thiazol-2-yl)ethanoneHMDB
1-(2-Thiazolyl)-ethanoneHMDB
1-(2-Thiazolyl)ethanone, 9ciHMDB
1-Thiazol-2-yl-ethanoneHMDB
2-AcetylthiazolHMDB
3,3'-DICARBOXYDIPHENYLMETHANEHMDB
FEMA 3328HMDB
Ketone, methyl 2-thiazolylHMDB
Methyl 2-thiazolyl ketone, 8ciHMDB
Thiazole, 2-acetylHMDB
Chemical FormulaC5H5NOS
Average Molecular Weight127.164
Monoisotopic Molecular Weight127.009184477
IUPAC Name1-(1,3-thiazol-2-yl)ethan-1-one
Traditional Name1-(1,3-thiazol-2-yl)ethanone
CAS Registry Number24295-03-2
SMILES
CC(=O)C1=NC=CS1
InChI Identifier
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChI KeyMOMFXATYAINJML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64.5 - 65.5 °CNot Available
Boiling Point89.00 to 91.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility25080 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.737 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010950
KNApSAcK IDNot Available
Chemspider ID453673
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .