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

• ChemBase ID: 39749
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-7-10(12(15)16-2)17-11(14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
• InChIKey: CZHCDUHYBAUDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337924-65-9
• MDL Number: MFCD00792936
• PubChem SID: 161003056
• PubChem CID: 2765538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.528137
• LogD (pH = 7.4): 3.52814
• Log P: 3.52814
• Molar Refractivity: 77.5737 cm^3
• Polarizability: 26.482662 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%