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Showing metabocard for 5-Acetyl-2,4-dimethylthiazole (HMDB0041484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:30 UTC
Update Date2023-02-21 17:28:44 UTC
HMDB IDHMDB0041484
Secondary Accession Numbers
  • HMDB41484
Metabolite Identification
Common Name5-Acetyl-2,4-dimethylthiazole
Description5-Acetyl-2,4-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 5-Acetyl-2,4-dimethylthiazole is a boiled meat, meaty, and nutty tasting compound. Based on a literature review very few articles have been published on 5-Acetyl-2,4-dimethylthiazole.
Structure
Data?1677000524
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

  Mrv0541 05061312422D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

HMDB0041484
     RDKit          3D
5-Acetyl-2,4-dimethylthiazole
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5983    1.6756   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    0.3060   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -0.7017   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1485   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    1.3368   -0.1013 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.2833    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    0.6937    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.8890    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.0055    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -2.3402    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    2.4321   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.8694   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.8288    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    0.7032   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    1.6932    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.0069    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1366    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.2682    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.6224   -0.8117 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
 10 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

  Mrv0541 05061312422D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041484

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(C)N=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

> <INCHI_KEY>
BLQOKWQUTLNKON-UHFFFAOYSA-N

> <FORMULA>
C7H9NOS

> <MOLECULAR_WEIGHT>
155.217

> <EXACT_MASS>
155.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.373995783681863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.5765604346666668

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.884942801421424

> <JCHEM_PKA_STRONGEST_BASIC>
1.9413345008810827

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
40.48550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dimethyl-1,3-thiazol-5-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

HMDB0041484
     RDKit          3D
5-Acetyl-2,4-dimethylthiazole
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5983    1.6756   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    0.3060   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812   -0.7017   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1485   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    1.3368   -0.1013 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    0.2833    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    0.6937    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.8890    0.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -1.0055    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -2.3402    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    2.4321   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286    1.8694   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    1.8288    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    0.7032   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    1.6932    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -0.0069    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -3.1366    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -2.2682    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.6224   -0.8117 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  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9  4  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
 10 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

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       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7    8                                                  
CONECT    5    2    7    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    5   10                                                  
CONECT    8    4    6                                                       
CONECT    9    5                                                            
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

COMPND    HMDB0041484
HETATM    1  C1  UNL     1      -2.598   1.676  -0.308  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.056   0.306  -0.150  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.781  -0.702  -0.094  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.593   0.148  -0.056  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.642   1.337  -0.101  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.999   0.283   0.071  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.441   0.694   0.111  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.428  -0.889   0.151  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.140  -1.005   0.093  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.570  -2.340   0.180  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.824   2.432  -0.068  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.929   1.869  -1.348  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.414   1.829   0.439  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.890   0.703  -0.904  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.481   1.693   0.554  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.015  -0.007   0.755  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.096  -3.137   0.542  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.393  -2.268   0.945  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.975  -2.622  -0.812  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    9    9
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   14   15   16
CONECT    8    9
CONECT    9   10
CONECT   10   17   18   19
END
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SMILES for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

CC(=O)C1=C(C)N=C(C)S1
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INCHI for HMDB0041484 (5-Acetyl-2,4-dimethylthiazole)

InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)-ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanoneHMDB
1-(2,4-Dimethyl-5-thiazolyl)ethanone, 9ciHMDB
1-(2,4-Dimethylthiazol-5-yl)ethan-1-oneHMDB
2,4-Dimethyl-5-acetylthiazoleHMDB
2,4-Dimethyl-5-thiazolyl methyl ketoneHMDB
2,4-Dimethyl-5-thiazoyl methyl ketoneHMDB
5-Acetyl-2,4-dimethyltriazoleHMDB
FEMA 3267HMDB
Ketone, 2,4-dimethyl-5-thiazolyl methylHMDB
Thiazole, 5-acetyl-2,4-dimethylHMDB
Chemical FormulaC7H9NOS
Average Molecular Weight155.217
Monoisotopic Molecular Weight155.040484605
IUPAC Name1-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
Traditional Name1-(dimethyl-1,3-thiazol-5-yl)ethanone
CAS Registry Number38205-60-6
SMILES
CC(=O)C1=C(C)N=C(C)S1
InChI Identifier
InChI=1S/C7H9NOS/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
InChI KeyBLQOKWQUTLNKON-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Aryl ketone
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point228.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.008 (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 IDFDB021449
KNApSAcK IDNot Available
Chemspider ID454346
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520888
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019801
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.. .