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

• ChemBase ID: 807407
• Molecular Formular: C12H9BrFNO2S
• Molecular Mass: 330.1727632
• Monoisotopic Mass: 328.95213975
• SMILES: s1c(nc(c1)c1cc(cc(c1)F)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C12H9BrFNO2S/c1-2-17-12(16)11-15-10(6-18-11)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
• InChIKey: BMCFOKCPOXEGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1143985
• LogD (pH = 7.4): 4.1143985
• Log P: 4.1143985
• Molar Refractivity: 70.1209 cm^3
• Polarizability: 27.92522 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%