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

• ChemBase ID: 292517
• Molecular Formular: C11H8ClNO2S
• Molecular Mass: 253.70472
• Monoisotopic Mass: 252.99642718
• SMILES: COC(=O)c1cnc(s1)c1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1cnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2S/c1-15-11(14)9-6-13-10(16-9)7-2-4-8(12)5-3-7/h2-6H,1H3
• InChIKey: WPWQATPKHJIMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1206980-97-3
• PubChem SID: 180678048
• PubChem CID: 57362703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3967657
• LogD (pH = 7.4): 3.3967698
• Log P: 3.39677
• Molar Refractivity: 72.9822 cm^3
• Polarizability: 24.732157 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%