diphenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 87962
• Molecular Formular: C16H11NO2S
• Molecular Mass: 281.32904
• Monoisotopic Mass: 281.0510496
• SMILES: n1c(c2ccccc2)sc(c1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11NO2S/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)
• InChIKey: KMOCHRNIGWCEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: diphenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2,4-diphenyl-1,3-thiazole-5-carboxylic acid; 2,4-Diphenyl-1,3-thiazole-5-carboxylic acid 97%

Database IDs

• CAS Number: 502935-47-9
• MDL Number: MFCD07348756
• PubChem SID: 162075002
• PubChem CID: 7131193

CALCULATED PROPERTIES

• Acid pKa: 3.216372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2174609
• LogD (pH = 7.4): 1.037284
• Log P: 4.479907
• Molar Refractivity: 88.1725 cm^3
• Polarizability: 31.695547 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C; 228-230°C
• Hydrophobicity(logP): 3.947

Product Information

• Purity: 95%; 97%