2,4-diphenyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 92928
• Molecular Formular: C16H11NOS
• Molecular Mass: 265.32964
• Monoisotopic Mass: 265.05613498
• SMILES: n1c(c2ccccc2)sc(c1c1ccccc1)C=O
• Canonical SMILES: O=Cc1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11NOS/c18-11-14-15(12-7-3-1-4-8-12)17-16(19-14)13-9-5-2-6-10-13/h1-11H
• InChIKey: QCAWTHNKWALNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diphenyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2,4-diphenyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2,4-diphenyl-1,3-thiazole-5-carbaldehyde; 2,4-Diphenyl-1,3-thiazole-5-carboxaldehyde 95%

Database IDs

• CAS Number: 864068-85-9
• MDL Number: MFCD08060521
• PubChem SID: 162079626
• PubChem CID: 7537553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.534824
• LogD (pH = 7.4): 4.5348263
• Log P: 4.5348263
• Molar Refractivity: 87.5003 cm^3
• Polarizability: 31.302502 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120.5-123°C

Product Information

• Purity: 95%