Hmdb loader

Showing metabocard for 2-Ethyl-4,5-dimethylthiazole (HMDB0040068)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:40 UTC
Update Date2023-02-21 17:27:35 UTC
HMDB IDHMDB0040068
Secondary Accession Numbers
  • HMDB40068
Metabolite Identification
Common Name2-Ethyl-4,5-dimethylthiazole
Description2-Ethyl-4,5-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. 2-Ethyl-4,5-dimethylthiazole is a burnt, cocoa, and hazelnut tasting compound. 2-Ethyl-4,5-dimethylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-ethyl-4,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4,5-dimethylthiazole.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
   -1.1501   -0.7365    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
    0.5678    1.9393    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    1.1143    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 N   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
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

HMDB0040068
     RDKit          3D
2-Ethyl-4,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2578    0.8531   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.5179   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2985   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.1456   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.7473   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7193   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.6006   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.3801    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.2010    0.0238 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.7767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3778    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.3663   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.0946    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.0548   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.3565    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.7836   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.7258    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.9118   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    2.2103    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.7664    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9  3  1  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
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

  Mrv0541 05061311362D          

  9  9  0  0  0  0            999 V2000
   -1.1501   -0.7365    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
    0.5678    1.9393    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    1.1143    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 N   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
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040068

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC(C)=C(C)S1

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

> <INCHI_KEY>
BVOKJOZBJOWZNJ-UHFFFAOYSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.275033842088057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-4,5-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>
3.8660813907993283

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

HMDB0040068
     RDKit          3D
2-Ethyl-4,5-dimethylthiazole
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2578    0.8531   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.5179   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.2985   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -1.1456   -0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -0.7473   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7193   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.6006   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.3801    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.2010    0.0238 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    0.7767    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    1.3778    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.3663   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.0946    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.0548   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.3565    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.7836   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.7258    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.9118   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    2.2103    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    0.7664    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9  3  1  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
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

PDB for HMDB0040068 (2-Ethyl-4,5-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      -2.147  -1.375   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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.615  -1.536   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   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  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                                                       
CONECT    5    2    6    8                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7                                                       
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

COMPND    HMDB0040068
HETATM    1  C1  UNL     1       3.258   0.853  -0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.624  -0.518  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.132  -0.299  -0.148  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.142  -1.146  -0.214  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.088  -0.747  -0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.252  -1.719  -0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.311   0.601  -0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.572   1.380   0.104  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.285   1.201   0.024  1.00  0.00           S  
HETATM   10  H1  UNL     1       4.321   0.777   0.183  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.695   1.378   0.738  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.129   1.366  -1.047  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.941  -1.095   0.704  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.934  -1.055  -1.094  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.060  -1.357   0.463  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.578  -1.784  -1.274  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.951  -2.726   0.122  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.757   1.912  -0.866  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.480   2.210   0.863  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.413   0.766   0.434  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   15   16   17
CONECT    7    8    9
CONECT    8   18   19   20
END
Download

SMILES for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

CCC1=NC(C)=C(C)S1
Download

INCHI for HMDB0040068 (2-Ethyl-4,5-dimethylthiazole)

InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Ethyl-4,5-dimethyl-1,3-thiazoleHMDB
4,5-Dimethyl-2-ethylthiazoleHMDB
9-Aminoacridine HCL H2OHMDB
9-Aminoacridine hydrochloride hydrateHMDB
9-Aminoacridine hydrochloride monohydrateHMDB
9-Aminoacridine, monohydrochloride, monohydrateHMDB
Acridin-9-amine hydrochloride hydrateHMDB
Acridin-9-ylamineHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2-ethyl-4,5-dimethyl-1,3-thiazole
Traditional Name2-ethyl-4,5-dimethyl-1,3-thiazole
CAS Registry Number873-64-3
SMILES
CCC1=NC(C)=C(C)S1
InChI Identifier
InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyBVOKJOZBJOWZNJ-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot 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 IDFDB019755
KNApSAcK IDNot Available
Chemspider ID456107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522877
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.. .