4-(4-methylphenyl)-3-phenyl-2-(phenylamino)-1,3$l^{5}-thiazol-3-ylium bromide

• ChemBase ID: 83115
• Molecular Formular: C22H19BrN2S
• Molecular Mass: 423.36866
• Monoisotopic Mass: 422.04523162
• SMILES: [n+]1(c(scc1c1ccc(cc1)C)Nc1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: Cc1ccc(cc1)c1csc([n+]1c1ccccc1)Nc1ccccc1.[Br-]
• InChI: InChI=1S/C22H18N2S.BrH/c1-17-12-14-18(15-13-17)21-16-25-22(23-19-8-4-2-5-9-19)24(21)20-10-6-3-7-11-20;/h2-16H,1H3;1H
• InChIKey: SLKAJTNZSRWZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-3-phenyl-2-(phenylamino)-1,3$l^{5}-thiazol-3-ylium bromide
• IUPAC Traditional name: 4-(4-methylphenyl)-3-phenyl-2-(phenylamino)-1,3$l^{5}-thiazol-3-ylium bromide
• Synonyms: 2-anilino-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD01312816
• PubChem SID: 162070234
• PubChem CID: 2779622

CALCULATED PROPERTIES

• Acid pKa: 9.328982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8462417
• LogD (pH = 7.4): 3.9735718
• Log P: 3.8443289
• Molar Refractivity: 125.2133 cm^3
• Polarizability: 42.15779 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true