ethyl 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 807510
• Molecular Formular: C13H12FNO2S
• Molecular Mass: 265.3032832
• Monoisotopic Mass: 265.05727785
• SMILES: s1c(ncc1C(=O)OCC)c1cc(cc(c1)C)F
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1cc(C)cc(c1)F
• InChI: InChI=1S/C13H12FNO2S/c1-3-17-13(16)11-7-15-12(18-11)9-4-8(2)5-10(14)6-9/h4-7H,3H2,1-2H3
• InChIKey: VYURGLUJVAAWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8056529
• LogD (pH = 7.4): 3.8056564
• Log P: 3.8056564
• Molar Refractivity: 78.1836 cm^3
• Polarizability: 26.132648 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%