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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:02 UTC
Update Date2019-07-23 06:12:13 UTC
HMDB IDHMDB0032975
Secondary Accession Numbers
  • HMDB32975
Metabolite Identification
Common Name2,5-Dimethylthiazole
Description2,5-Dimethylthiazole belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only. 2,5-Dimethylthiazole is a nutty and roasted tasting compound. 2,5-Dimethylthiazole has been detected, but not quantified in, several different foods, such as cereals and cereal products, breakfast cereal, red tea, herbal tea, and teas (Camellia sinensis). This could make 2,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Dimethylthiazole.
Structure
Data?1563862333
Synonyms
ValueSource
2,5-Dimethyl-1,3-thiazoleHMDB
2,5-Dimethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
IUPAC Name2,5-dimethyl-1,3-thiazole
Traditional Name2,5-dimethyl-1,3-thiazole
CAS Registry Number4175-66-0
SMILES
CC1=CN=C(C)S1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
InChI KeyWVUHHPQQQLBMOE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. 2,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,5-disubstituted 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
Disposition

Route of exposure:

Source:

Biological location:

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
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.97 g/LALOGPS
logP1.43ALOGPS
logP1.4ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.76 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available120.40331661259
DarkChem[M-H]-PredictedNot Available115.64831661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9800000000-63d80ed9ae089b1bc7c42017-09-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-9b5144f25ec236536cdb2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-d1db77cc9838a988246f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-a5762a6e444d5bf7584e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9000000000-878ce5eb2db20026d7be2016-08-03View Spectrum
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 IDFDB010962
KNApSAcK IDNot Available
Chemspider ID70232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77837
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .