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Showing Compound 2,5-Dimethylthiazole (FDB010962)

Record Information
Version1.0
Creation date2010-04-08 22:09:23 UTC
Update date2019-11-26 03:04:23 UTC
Primary IDFDB010962
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 nuts, red tea, black tea, teas (Camellia sinensis), and cereals and cereal products. 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.
CAS Number4175-66-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,5-Dimethyl-1,3-thiazoleHMDB
2,5-Dimethyl-thiazoleHMDB
Thiazole, 2,5-dimethyl-biospider
Predicted 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
Chemical FormulaC5H7NS
IUPAC name2,5-dimethyl-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3
InChI KeyWVUHHPQQQLBMOE-UHFFFAOYSA-N
Isomeric SMILESCC1=CN=C(C)S1
Average Molecular Weight113.181
Monoisotopic Molecular Weight113.029919919
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.06%; H 6.23%; N 12.38%; S 28.33%DFC
Melting PointNot Available
Boiling PointBp80 86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa 3.91 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,5-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-9800000000-63d80ed9ae089b1bc7c4Spectrum
Predicted GC-MS2,5-Dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-1aeb46d81e2500aa10b62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-9b5144f25ec236536cdb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-d1db77cc9838a988246f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-a5762a6e444d5bf7584e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-9000000000-878ce5eb2db20026d7be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-91d996034be07edbbdf52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9600000000-1dbaf02391aca939bca22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-866609b1decade2068942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-ce6112329dd493980da22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9600000000-6de890736ec6486e89142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-4e95f1886a96b6288cec2021-09-22View Spectrum
NMRNot Available
ChemSpider ID70232
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID77837
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32975
CRC / DFC (Dictionary of Food Compounds) IDFWX47-C:FWX47-C
EAFUS ID1036
Dr. Duke ID2,5-DIMETHYL-THIAZOLE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1426801
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).