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

• ChemBase ID: 292516
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: CCOC(=O)c1cnc(s1)c1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-2-16-12(15)10-7-14-11(17-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: MSUPOBBAHYDCLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(4-chlorophenyl)thiazole-5-carboxylate; 2-(4-CHLORO-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886369-30-8
• PubChem SID: 180678047
• PubChem CID: 53403642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7535737
• LogD (pH = 7.4): 3.7535777
• Log P: 3.753578
• Molar Refractivity: 77.7308 cm^3
• Polarizability: 26.564398 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%