4-(4-chlorophenyl)-2-(cyclopropylamino)-3-ethyl-1,3-thiazol-3-ium bromide

• ChemBase ID: 85349
• Molecular Formular: C14H16BrClN2S
• Molecular Mass: 359.71224
• Monoisotopic Mass: 357.9906092
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)NC1CC1)CC.[Br-]
• Canonical SMILES: CC[n+]1c(NC2CC2)scc1c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C14H15ClN2S.BrH/c1-2-17-13(10-3-5-11(15)6-4-10)9-18-14(17)16-12-7-8-12;/h3-6,9,12H,2,7-8H2,1H3;1H
• InChIKey: KMWURTZPAIUDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-(cyclopropylamino)-3-ethyl-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-(cyclopropylamino)-3-ethyl-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-2-(cyclopropylamino)-3-ethyl-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00204822
• PubChem SID: 162072465
• PubChem CID: 2795303

CALCULATED PROPERTIES

• Acid pKa: 17.01858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24952148
• LogD (pH = 7.4): -0.24952148
• Log P: -0.24952148
• Molar Refractivity: 88.5474 cm^3
• Polarizability: 30.704311 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true