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

• ChemBase ID: 799318
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: s1c(nc(c1)C(=O)OCC)c1cc(ccc1)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccc(c1)F
• InChI: InChI=1S/C12H10FNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: XFUVBMWVICIKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(3-Fluoro-phenyl)-thiazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 132089-37-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3456452
• LogD (pH = 7.4): 3.345646
• Log P: 3.3456461
• Molar Refractivity: 72.9863 cm^3
• Polarizability: 24.371735 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%