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

• ChemBase ID: 810803
• Molecular Formular: C17H13NO2S
• Molecular Mass: 295.35562
• Monoisotopic Mass: 295.06669966
• SMILES: s1c(nc(c1)C=O)c1cc(ccc1)OCc1ccccc1
• Canonical SMILES: O=Cc1csc(n1)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C17H13NO2S/c19-10-15-12-21-17(18-15)14-7-4-8-16(9-14)20-11-13-5-2-1-3-6-13/h1-10,12H,11H2
• InChIKey: OEPOKWHJYJXUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]-1,3-thiazole-4-carbaldehyde
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]-1,3-thiazole-4-carbaldehyde
• Synonyms: 2-(3-BENZYLOXY-PHENYL)-THIAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885278-72-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6106505
• LogD (pH = 7.4): 4.6106563
• Log P: 4.6106563
• Molar Refractivity: 93.6426 cm^3
• Polarizability: 32.396217 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%