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

• ChemBase ID: 807505
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: s1c(ncc1C(=O)OCC)c1cc(ccc1)Cl
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cccc(c1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-2-16-12(15)10-7-14-11(17-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: DNZPLBOXVIFUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886369-73-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7535741
• LogD (pH = 7.4): 3.7535777
• Log P: 3.753578
• Molar Refractivity: 77.7308 cm^3
• Polarizability: 26.563562 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%