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

• ChemBase ID: 84124
• Molecular Formular: C15H14BrClN2OS
• Molecular Mass: 385.70646
• Monoisotopic Mass: 383.96987376
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)NCc1ccco1)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)NCc1ccco1.[Br-]
• InChI: InChI=1S/C15H13ClN2OS.BrH/c1-18-14(11-4-6-12(16)7-5-11)10-20-15(18)17-9-13-3-2-8-19-13;/h2-8,10H,9H2,1H3;1H
• InChIKey: SDDYUXGRFWNJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-[(furan-2-ylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-[(furan-2-ylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-[(2-furylmethyl)amino]-3-methyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00207039
• PubChem SID: 162071240
• PubChem CID: 2781486

CALCULATED PROPERTIES

• Acid pKa: 15.216782
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28717422
• LogD (pH = 7.4): -0.28717422
• Log P: -0.28717422
• Molar Refractivity: 93.5911 cm^3
• Polarizability: 32.365097 Å^3
• Polar Surface Area: 29.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true