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

• ChemBase ID: 807473
• Molecular Formular: C12H9F2NO2S
• Molecular Mass: 269.2671664
• Monoisotopic Mass: 269.03220597
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(cc(c1)F)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
• InChIKey: DNCUQLBDBHIPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4883473
• LogD (pH = 7.4): 3.488348
• Log P: 3.488348
• Molar Refractivity: 73.2027 cm^3
• Polarizability: 24.144447 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%