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

• ChemBase ID: 83114
• Molecular Formular: C27H21ClN2S
• Molecular Mass: 440.98704
• Monoisotopic Mass: 440.11139736
• SMILES: [n+]1(c(scc1c1ccc(cc1)c1ccccc1)Nc1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: c1ccc(cc1)Nc1scc([n+]1c1ccccc1)c1ccc(cc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C27H20N2S.ClH/c1-4-10-21(11-5-1)22-16-18-23(19-17-22)26-20-30-27(28-24-12-6-2-7-13-24)29(26)25-14-8-3-9-15-25;/h1-20H;1H
• InChIKey: YZUALQJXAVCKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(phenylamino)-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride
• IUPAC Traditional name: 3-phenyl-2-(phenylamino)-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride
• Synonyms: 2-anilino-4-[1,1'-biphenyl]-4-yl-3-phenyl-1,3-thiazol-3-ium chloride

Database IDs

• MDL Number: MFCD01312815
• PubChem SID: 162070233
• PubChem CID: 2779619

CALCULATED PROPERTIES

• Acid pKa: 9.326013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9800587
• LogD (pH = 7.4): 5.108133
• Log P: 4.9781327
• Molar Refractivity: 145.3083 cm^3
• Polarizability: 51.48888 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true