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

• ChemBase ID: 96317
• Molecular Formular: C18H23BrClF3N2S
• Molecular Mass: 471.8058296
• Monoisotopic Mass: 470.04059409
• SMILES: [n+]1(c(scc1C(C)(C)C)Nc1cc(ccc1Cl)C(F)(F)F)C(C)(C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1Nc1scc([n+]1C(C)(C)C)C(C)(C)C)C(F)(F)F.[Br-]
• InChI: InChI=1S/C18H22ClF3N2S.BrH/c1-16(2,3)14-10-25-15(24(14)17(4,5)6)23-13-9-11(18(20,21)22)7-8-12(13)19;/h7-10H,1-6H3;1H
• InChIKey: GCASJSQMAZSWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220804
• PubChem SID: 162082966
• PubChem CID: 2781308

CALCULATED PROPERTIES

• Acid pKa: 6.8704505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7072215
• LogD (pH = 7.4): 2.1174612
• Log P: 2.7248926
• Molar Refractivity: 108.189 cm^3
• Polarizability: 36.606716 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true