3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)amino]-4-(4-phenylphenyl)-1,3$l^{5}-thiazol-3-ylium chloride

• ChemBase ID: 83118
• Molecular Formular: C29H25ClN2O2S
• Molecular Mass: 501.039
• Monoisotopic Mass: 500.13252673
• SMILES: [n+]1(c(scc1c1ccc(cc1)c1ccccc1)Nc1cc(ccc1)OC)c1cc(ccc1)OC.[Cl-]
• Canonical SMILES: COc1cccc(c1)[n+]1c(scc1c1ccc(cc1)c1ccccc1)Nc1cccc(c1)OC.[Cl-]
• InChI: InChI=1S/C29H24N2O2S.ClH/c1-32-26-12-6-10-24(18-26)30-29-31(25-11-7-13-27(19-25)33-2)28(20-34-29)23-16-14-22(15-17-23)21-8-4-3-5-9-21;/h3-20H,1-2H3;1H
• InChIKey: TYPZJEMCHWMBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566591
• PubChem SID: 162070237
• PubChem CID: 2779630

CALCULATED PROPERTIES

• Acid pKa: 8.827568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6688285
• LogD (pH = 7.4): 4.9792933
• Log P: 4.6627903
• Molar Refractivity: 158.2347 cm^3
• Polarizability: 56.38811 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false