2-amino-3-[2-(4-methylphenyl)-2-oxoethyl]-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-ylium bromide

• ChemBase ID: 128982
• Molecular Formular: C16H19BrN2OS
• Molecular Mass: 367.30386
• Monoisotopic Mass: 366.04014624
• SMILES: [Br-].Cc1ccc(cc1)C(=O)CN1[C+](N)SC2=C1CCCC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)CN1[C+](N)SC2=C1CCCC2.[Br-]
• InChI: InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
• InChIKey: HAGVCKULCLQGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[2-(4-methylphenyl)-2-oxoethyl]-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-ylium bromide
• IUPAC Traditional name: 2-amino-3-[2-(4-methylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-2H-1,3-benzothiazol-2-ylium bromide
• Synonyms: Pifithrin

Database IDs

• CAS Number: 63208-82-2
• PubChem SID: 162223284
• PubChem CID: 57458948
• CHEMBL: 556353
• Chemspider ID: 21106463
• Wikipedia Title: Pifithrin

CALCULATED PROPERTIES

• Acid pKa: -10.419365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.580931
• LogD (pH = 7.4): -0.580931
• Log P: -0.580931
• Molar Refractivity: 93.6704 cm^3
• Polarizability: 31.00082 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192.1 °C