3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-1,3-thiazol-3-ium bromide

• ChemBase ID: 96314
• Molecular Formular: C20H18BrCl2F3N2S
• Molecular Mass: 526.2405296
• Monoisotopic Mass: 523.97032161
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(ccc1Cl)C(F)(F)F)C(C)(C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C(C)(C)C)Nc1cc(ccc1Cl)C(F)(F)F.[Br-]
• InChI: InChI=1S/C20H17Cl2F3N2S.BrH/c1-19(2,3)27-17(12-4-7-14(21)8-5-12)11-28-18(27)26-16-10-13(20(23,24)25)6-9-15(16)22;/h4-11H,1-3H3;1H
• InChIKey: OTVFLVCRPXXYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 3-tert-butyl-2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-4-(4-chlorophenyl)-1,3-thiazol-3-ium bromide
• Synonyms: 3-(tert-butyl)-4-(4-chlorophenyl)-2-[2-chloro-5-(trifluoromethyl)anilino]-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00220801
• PubChem SID: 162082963
• PubChem CID: 2781301

CALCULATED PROPERTIES

• Acid pKa: 6.756724
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4082892
• LogD (pH = 7.4): 2.7432125
• Log P: 3.4311066
• Molar Refractivity: 119.4641 cm^3
• Polarizability: 42.08883 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false