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

• ChemBase ID: 807474
• Molecular Formular: C12H9BrFNO2S
• Molecular Mass: 330.1727632
• Monoisotopic Mass: 328.95213975
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(cc(c1)F)Br
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C12H9BrFNO2S/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: WLXVLKFZGPBBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.114398
• LogD (pH = 7.4): 4.1143985
• Log P: 4.1143985
• Molar Refractivity: 80.6091 cm^3
• Polarizability: 27.31243 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%