4-{[(4-chlorophenyl)({4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl})amino]methyl}benzoic acid

• ChemBase ID: 796002
• Molecular Formular: C24H16ClF3N2O3S
• Molecular Mass: 504.9086496
• Monoisotopic Mass: 504.05222572
• SMILES: c1(C(=O)O)ccc(cc1)CN(c1scc(n1)c1ccc(cc1)OC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N(c1scc(n1)c1ccc(cc1)OC(F)(F)F)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H16ClF3N2O3S/c25-18-7-9-19(10-8-18)30(13-15-1-3-17(4-2-15)22(31)32)23-29-21(14-34-23)16-5-11-20(12-6-16)33-24(26,27)28/h1-12,14H,13H2,(H,31,32)
• InChIKey: IAUCIUPSCKOYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)({4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl})amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-chlorophenyl)({4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl})amino]methyl}benzoic acid
• Synonyms: 4-(((4-chlorophenyl)(4-(4-(trifluoromethoxy)phenyl)thiazol-2-yl)amino)methyl)benzoic acid

Database IDs

• CAS Number: 643012-93-5

CALCULATED PROPERTIES

• Acid pKa: 4.0666637
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.9831114
• LogD (pH = 7.4): 5.309677
• Log P: 8.430179
• Molar Refractivity: 118.6307 cm^3
• Polarizability: 47.14409 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%