2-[2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 41361
• Molecular Formular: C17H12ClNO2S
• Molecular Mass: 329.80068
• Monoisotopic Mass: 329.02772731
• SMILES: n1c(sc(c1c1ccccc1)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1sc(nc1c1ccccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H12ClNO2S/c18-13-8-6-12(7-9-13)17-19-16(11-4-2-1-3-5-11)14(22-17)10-15(20)21/h1-9H,10H2,(H,20,21)
• InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-[2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid; 2-[2-(4-Chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]-acetic acid

Database IDs

• CAS Number: 23821-72-9
• MDL Number: MFCD00663991
• PubChem SID: 162046124
• PubChem CID: 2763924

CALCULATED PROPERTIES

• Acid pKa: 4.822419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3040805
• LogD (pH = 7.4): 2.5311646
• Log P: 5.064117
• Molar Refractivity: 97.0287 cm^3
• Polarizability: 35.380516 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%