4-(4-chlorophenyl)-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 85345
• Molecular Formular: C17H14BrCl3N2S
• Molecular Mass: 464.63446
• Monoisotopic Mass: 461.9126645
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1cc(cc(c1)Cl)Cl)CC.[Br-]
• Canonical SMILES: CC[n+]1c(scc1c1ccc(cc1)Cl)Nc1cc(Cl)cc(c1)Cl.[Br-]
• InChI: InChI=1S/C17H13Cl3N2S.BrH/c1-2-22-16(11-3-5-12(18)6-4-11)10-23-17(22)21-15-8-13(19)7-14(20)9-15;/h3-10H,2H2,1H3;1H
• InChIKey: SDQLQSSTRCMPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-[(3,5-dichlorophenyl)amino]-3-ethyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-(3,5-dichloroanilino)-3-ethyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00207435
• PubChem SID: 162072461
• PubChem CID: 2795297

CALCULATED PROPERTIES

• Acid pKa: 8.011848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4588492
• LogD (pH = 7.4): 2.3677688
• Log P: 2.460151
• Molar Refractivity: 109.2382 cm^3
• Polarizability: 39.244602 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true