4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-propyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 96313
• Molecular Formular: C18H16BrClF2N2S
• Molecular Mass: 445.7518464
• Monoisotopic Mass: 443.98741564
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1F)F)CCC.[Br-]
• Canonical SMILES: CCC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1F)F.[Br-]
• InChI: InChI=1S/C18H15ClF2N2S.BrH/c1-2-9-23-17(12-3-5-13(19)6-4-12)11-24-18(23)22-16-8-7-14(20)10-15(16)21;/h3-8,10-11H,2,9H2,1H3;1H
• InChIKey: BBTFVOJHFMKMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-propyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-[(2,4-difluorophenyl)amino]-3-propyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-(2,4-difluoroanilino)-3-propyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00098476
• PubChem SID: 162082962
• PubChem CID: 2781299

CALCULATED PROPERTIES

• Acid pKa: 6.5299582
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.022225
• LogD (pH = 7.4): 1.20734
• Log P: 2.0599878
• Molar Refractivity: 104.5854 cm^3
• Polarizability: 36.679092 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true