Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:35 UTC
Primary IDFDB016176
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Methoxy-2-methylthiazole
DescriptionFlavouring ingredient
CAS Number38205-64-0
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-5-methoxythiazoleHMDB
5-Methoxy-2-methyl-thiazoleHMDB
5-Methoxy-2-methylthiazole, 9ciHMDB
FEMA 3192HMDB
5-Methoxy-2-methylthiazole, 9CIdb_source
Thiazole, 5-methoxy-2-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.17 g/LALOGPS
logP1.18ALOGPS
logP0.76ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability13.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H7NOS
IUPAC name5-methoxy-2-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C5H7NOS/c1-4-6-3-5(7-2)8-4/h3H,1-2H3
InChI KeyKNHWRHAKUZHDQP-UHFFFAOYSA-N
Isomeric SMILESCOC1=CN=C(C)S1
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
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
  • Alkyl aryl ether
  • 2,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.49%; H 5.46%; N 10.84%; O 12.39%; S 24.82%DFC
Melting PointNot Available
Boiling PointBp0.5 33°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9700000000-06595ede787f049a69e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-7a6bf751068f126c710aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-2e1500c92f6ca5ec350dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmi-9200000000-8aa581bb0c848096d236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-3a884f16e9596a504beaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fba-9400000000-470d7d5201face47c2d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-9605986ccac14ba5af99View in MoNA
ChemSpider ID55827
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61976
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37178
CRC / DFC (Dictionary of Food Compounds) IDKOO13-V:KOP58-R
EAFUS ID2389
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035431
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfurous
  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