3-tert-butyl-4-(4-chlorophenyl)-2-[(cyclopropylmethyl)amino]-1,3-thiazol-3-ium bromide

• ChemBase ID: 85365
• Molecular Formular: C17H22BrClN2S
• Molecular Mass: 401.79198
• Monoisotopic Mass: 400.03755939
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)NCC1CC1)C(C)(C)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C(C)(C)C)NCC1CC1.[Br-]
• InChI: InChI=1S/C17H21ClN2S.BrH/c1-17(2,3)20-15(13-6-8-14(18)9-7-13)11-21-16(20)19-10-12-4-5-12;/h6-9,11-12H,4-5,10H2,1-3H3;1H
• InChIKey: JFXPLYFFYYILSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-(4-chlorophenyl)-2-[(cyclopropylmethyl)amino]-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 3-tert-butyl-4-(4-chlorophenyl)-2-[(cyclopropylmethyl)amino]-1,3-thiazol-3-ium bromide
• Synonyms: 3-(tert-butyl)-4-(4-chlorophenyl)-2-[(cyclopropylmethyl)amino]-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00238842
• PubChem SID: 162072481
• PubChem CID: 2795320

CALCULATED PROPERTIES

• Acid pKa: 17.32672
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7626429
• LogD (pH = 7.4): 0.7626429
• Log P: 0.7626429
• Molar Refractivity: 102.3352 cm^3
• Polarizability: 36.234177 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true