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

• ChemBase ID: 85363
• Molecular Formular: C17H24BrClN2S
• Molecular Mass: 403.80786
• Monoisotopic Mass: 402.05320946
• SMILES: [n+]1(c(scc1C(C)(C)C)Nc1ccccc1Cl)C(C)(C)C.[Br-]
• Canonical SMILES: Clc1ccccc1Nc1scc([n+]1C(C)(C)C)C(C)(C)C.[Br-]
• InChI: InChI=1S/C17H23ClN2S.BrH/c1-16(2,3)14-11-21-15(20(14)17(4,5)6)19-13-10-8-7-9-12(13)18;/h7-11H,1-6H3;1H
• InChIKey: VUADBHAWUHLKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220805
• PubChem SID: 162072479
• PubChem CID: 2795318

CALCULATED PROPERTIES

• Acid pKa: 7.288861
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8402117
• LogD (pH = 7.4): 1.5004015
• Log P: 1.8470442
• Molar Refractivity: 102.2153 cm^3
• Polarizability: 35.514587 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true