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

• ChemBase ID: 85366
• Molecular Formular: C15H18BrClN2S
• Molecular Mass: 373.73882
• Monoisotopic Mass: 372.00625927
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)NCC1CC1)CC.[Br-]
• Canonical SMILES: CC[n+]1c(NCC2CC2)scc1c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C15H17ClN2S.BrH/c1-2-18-14(12-5-7-13(16)8-6-12)10-19-15(18)17-9-11-3-4-11;/h5-8,10-11H,2-4,9H2,1H3;1H
• InChIKey: ABPFOQBNNQAQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113632
• PubChem SID: 162072482
• PubChem CID: 2795322

CALCULATED PROPERTIES

• Acid pKa: 17.5537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.06549126
• LogD (pH = 7.4): 0.06549126
• Log P: 0.06549126
• Molar Refractivity: 93.2782 cm^3
• Polarizability: 32.547142 Å^3
• Polar Surface Area: 15.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true