ethyl 3-methyl-1,2-thiazole-4-carboxylate

• ChemBase ID: 90996
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: n1c(C)c(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csnc1C
• InChI: InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-8-5(6)2/h4H,3H2,1-2H3
• InChIKey: JZUYUZCELBUBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-1,2-thiazole-4-carboxylate
• Synonyms: Ethyl 3-methylisothiazole-4-carboxylate 97%

Database IDs

• MDL Number: MFCD08445685
• PubChem SID: 162077700
• PubChem CID: 12371906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4344516
• LogD (pH = 7.4): 1.4345136
• Log P: 1.4345144
• Molar Refractivity: 43.3644 cm^3
• Polarizability: 16.228256 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true