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Showing metabocard for 4-Ethyl-2,5-dimethylthiazole (HMDB0040069)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:43 UTC
Update Date2023-02-21 17:27:35 UTC
HMDB IDHMDB0040069
Secondary Accession Numbers
  • HMDB40069
Metabolite Identification
Common Name4-Ethyl-2,5-dimethylthiazole
Description4-Ethyl-2,5-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. 4-Ethyl-2,5-dimethylthiazole has been detected, but not quantified in, several different foods, such as mushrooms, potatos (Solanum tuberosum), green tea, teas (Camellia sinensis), and red tea. This could make 4-ethyl-2,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-2,5-dimethylthiazole.
Structure
Data?1677000455
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

  Mrv0541 05061311362D          

  9  9  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
    2.0198    0.8843    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
    0.5678    1.9393    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
    0.1553   -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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

HMDB0040069
     RDKit          3D
4-Ethyl-2,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2148    1.2476   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7048    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.0983    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.7144    0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1564   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.6086   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.3252   -0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.1416   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0660   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.4589   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.9098    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.9173   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.5397    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.0472    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0501    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3098   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.1149   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.9684   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.8140    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

  Mrv0541 05061311362D          

  9  9  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
    2.0198    0.8843    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
    0.5678    1.9393    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
    0.1553   -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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040069

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)SC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3

> <INCHI_KEY>
ZJGXJKFDKNNBTK-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21879696514092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-2,5-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.2328701523333336

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9049599113390143

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.9818

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2,5-dimethyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

HMDB0040069
     RDKit          3D
4-Ethyl-2,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.2148    1.2476   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7048    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.0983    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.7144    0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.1564   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.6086   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -1.3252   -0.6520 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -1.1416   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -2.0660   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.4589   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.9098    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    1.9173   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.5397    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.0472    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.2383   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0501    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    1.3098   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -3.1149   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.9684   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -1.8140    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0040069 (4-Ethyl-2,5-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       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   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      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7    9                                                  
CONECT    6    3    8    9                                                  
CONECT    7    4    5    8                                                  
CONECT    8    6    7                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

COMPND    HMDB0040069
HETATM    1  C1  UNL     1      -2.215   1.248  -0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.362   0.705   0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.087   0.098   0.401  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.048   0.714   0.457  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.130   0.156  -0.052  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.550   0.609  -0.140  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.535  -1.325  -0.652  1.00  0.00           S  
HETATM    8  C6  UNL     1      -0.103  -1.142  -0.207  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.278  -2.066  -0.406  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.743   0.459  -0.736  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.986   1.910   0.279  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.608   1.917  -0.832  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.120   1.540   1.639  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.936  -0.047   1.508  1.00  0.00           H  
HETATM   15  H6  UNL     1       4.220  -0.238  -0.401  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.904   1.050   0.789  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.586   1.310  -1.007  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.899  -3.115  -0.272  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.552  -1.968  -1.470  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.086  -1.814   0.299  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    8    8
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   15   16   17
CONECT    7    8
CONECT    8    9
CONECT    9   18   19   20
END
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SMILES for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

CCC1=C(C)SC(C)=N1
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INCHI for HMDB0040069 (4-Ethyl-2,5-dimethylthiazole)

InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-4-ethylthiazoleHMDB
4-Ethyl-2,5-dimethyl-1,3-thiazoleHMDB
4-Ethyl-2,5-dimethyl-thiazoleHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name4-ethyl-2,5-dimethyl-1,3-thiazole
Traditional Name4-ethyl-2,5-dimethyl-1,3-thiazole
CAS Registry Number32272-57-4
SMILES
CCC1=C(C)SC(C)=N1
InChI Identifier
InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI KeyZJGXJKFDKNNBTK-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
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point115 - 116 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019756
KNApSAcK IDNot Available
Chemspider ID33203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound36098
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .