ethyl 2,5-dimethyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 815936
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: s1c(nc(c1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C8H11NO2S/c1-4-11-8(10)7-5(2)12-6(3)9-7/h4H2,1-3H3
• InChIKey: ZZROUBISNMOASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2,5-DIMETHYLTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 137267-44-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.947058
• LogD (pH = 7.4): 1.9470989
• Log P: 1.9470993
• Molar Refractivity: 47.1653 cm^3
• Polarizability: 17.970882 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%