ethyl 2-[4-(benzyloxy)phenyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 810790
• Molecular Formular: C19H17NO3S
• Molecular Mass: 339.40818
• Monoisotopic Mass: 339.09291441
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO3S/c1-2-22-19(21)17-13-24-18(20-17)15-8-10-16(11-9-15)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
• InChIKey: QUYPUMOEQHJTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(benzyloxy)phenyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[4-(benzyloxy)phenyl]-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-BENZYLOXY-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885279-35-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.769745
• LogD (pH = 7.4): 4.769746
• Log P: 4.769746
• Molar Refractivity: 103.8457 cm^3
• Polarizability: 36.764862 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%