4-[3,5-bis(trifluoromethyl)phenyl]-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 96295
• Molecular Formular: C19H13BrCl2F6N2S
• Molecular Mass: 566.1853392
• Monoisotopic Mass: 563.92640611
• SMILES: [n+]1(c(scc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(cc(c1)Cl)Cl)CC.[Br-]
• Canonical SMILES: CC[n+]1c(scc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(Cl)cc(c1)Cl.[Br-]
• InChI: InChI=1S/C19H12Cl2F6N2S.BrH/c1-2-29-16(9-30-17(29)28-15-7-13(20)6-14(21)8-15)10-3-11(18(22,23)24)5-12(4-10)19(25,26)27;/h3-9H,2H2,1H3;1H
• InChIKey: IQSDSZHCFGRGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenyl]-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• Synonyms: 2-(3,5-dichloroanilino)-4-[3,5-di(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00207436
• PubChem SID: 162082944
• PubChem CID: 2781269

CALCULATED PROPERTIES

• Acid pKa: 8.007712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6104891
• LogD (pH = 7.4): 3.5186303
• Log P: 3.6118033
• Molar Refractivity: 116.3808 cm^3
• Polarizability: 39.785408 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false