methyl 2-(propan-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 292349
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: COC(=O)c1csc(n1)C(C)C
• Canonical SMILES: COC(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C8H11NO2S/c1-5(2)7-9-6(4-12-7)8(10)11-3/h4-5H,1-3H3
• InChIKey: UYSSLFVYXVTXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(propan-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-isopropyl-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-isopropylthiazole-4-carboxylate

Database IDs

• CAS Number: 336193-96-5
• PubChem SID: 180677880
• PubChem CID: 11412787

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1879528
• Log P: 2.1879528
• Molar Refractivity: 46.5618 cm^3
• Polarizability: 18.046629 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.187948

PROPERTIES

Product Information

• Purity: 95+%