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

• ChemBase ID: 83117
• Molecular Formular: C25H19BrN2S
• Molecular Mass: 459.40076
• Monoisotopic Mass: 458.04523162
• SMILES: [n+]1(c(scc1c1cc2ccccc2cc1)Nc1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: c1ccc(cc1)[n+]1c(scc1c1ccc2c(c1)cccc2)Nc1ccccc1.[Br-]
• InChI: InChI=1S/C25H18N2S.BrH/c1-3-11-22(12-4-1)26-25-27(23-13-5-2-6-14-23)24(18-28-25)21-16-15-19-9-7-8-10-20(19)17-21;/h1-18H;1H
• InChIKey: CZNORHMZQYCNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01312818
• PubChem SID: 162070236
• PubChem CID: 2779627

CALCULATED PROPERTIES

• Acid pKa: 9.324574
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3223166
• LogD (pH = 7.4): 4.4507527
• Log P: 4.3203845
• Molar Refractivity: 136.6223 cm^3
• Polarizability: 48.023575 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true