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

• ChemBase ID: 807507
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: s1c(ncc1C(=O)OCC)c1cc(ccc1)F
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cccc(c1)F
• InChI: InChI=1S/C12H10FNO2S/c1-2-16-12(15)10-7-14-11(17-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
• InChIKey: PIIGTUHXTVQOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886369-79-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2922316
• LogD (pH = 7.4): 3.2922351
• Log P: 3.2922351
• Molar Refractivity: 73.1424 cm^3
• Polarizability: 24.3766 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%