methyl 4-(3-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 290575
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: O=C(c1c(c2cccc(Cl)c2)nc(C)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H10ClNO2S/c1-7-14-10(11(17-7)12(15)16-2)8-4-3-5-9(13)6-8/h3-6H,1-2H3
• InChIKey: GIJNEWPJPSPLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-(3-chlorophenyl)-2-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 4-(3-chlorophenyl)-2-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 1072944-80-9
• PubChem SID: 180676106
• PubChem CID: 46739106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5281363
• LogD (pH = 7.4): 3.52814
• Log P: 3.52814
• Molar Refractivity: 67.0855 cm^3
• Polarizability: 27.13491 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%