4-(4-chlorophenyl)-2-[(2,6-dimethylphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 84123
• Molecular Formular: C18H18BrClN2S
• Molecular Mass: 409.77092
• Monoisotopic Mass: 408.00625927
• SMILES: [n+]1(c(Nc2c(cccc2C)C)scc1c1ccc(cc1)Cl)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1c(C)cccc1C.[Br-]
• InChI: InChI=1S/C18H17ClN2S.BrH/c1-12-5-4-6-13(2)17(12)20-18-21(3)16(11-22-18)14-7-9-15(19)10-8-14;/h4-11H,1-3H3;1H
• InChIKey: PJWCBCCGUWIMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-[(2,6-dimethylphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-[(2,6-dimethylphenyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-(2,6-dimethylanilino)-3-methyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD01764345
• PubChem SID: 162071239
• PubChem CID: 2781483

CALCULATED PROPERTIES

• Acid pKa: 9.537151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9220575
• LogD (pH = 7.4): 1.9190185
• Log P: 1.9220965
• Molar Refractivity: 104.9624 cm^3
• Polarizability: 37.20258 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true