4-tert-butyl-2-[(3-chloro-4-fluorophenyl)amino]-3-(2-methylpropyl)-1,3-thiazol-3-ium bromide

• ChemBase ID: 96318
• Molecular Formular: C17H23BrClFN2S
• Molecular Mass: 421.7983232
• Monoisotopic Mass: 420.04378765
• SMILES: [n+]1(c(scc1C(C)(C)C)Nc1cc(c(cc1)F)Cl)CC(C)C.[Br-]
• Canonical SMILES: CC(C[n+]1c(scc1C(C)(C)C)Nc1ccc(c(c1)Cl)F)C.[Br-]
• InChI: InChI=1S/C17H22ClFN2S.BrH/c1-11(2)9-21-15(17(3,4)5)10-22-16(21)20-12-6-7-14(19)13(18)8-12;/h6-8,10-11H,9H2,1-5H3;1H
• InChIKey: CDLRMXLQLJQKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[(3-chloro-4-fluorophenyl)amino]-3-(2-methylpropyl)-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-tert-butyl-2-[(3-chloro-4-fluorophenyl)amino]-3-(2-methylpropyl)-1,3-thiazol-3-ium bromide
• Synonyms: 4-(tert-butyl)-2-(3-chloro-4-fluoroanilino)-3-isobutyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00203846
• PubChem SID: 162082967
• PubChem CID: 2781310

CALCULATED PROPERTIES

• Acid pKa: 8.687861
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1798148
• LogD (pH = 7.4): 2.158811
• Log P: 2.1800897
• Molar Refractivity: 102.3703 cm^3
• Polarizability: 35.218746 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true