1-{[4-(1,3-benzothiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 78830
• Molecular Formular: C19H15ClN2S
• Molecular Mass: 338.8538
• Monoisotopic Mass: 338.06444717
• SMILES: n1c(c2ccc(cc2)C[n+]2ccccc2)sc2c1cccc2.[Cl-]
• Canonical SMILES: c1cc[n+](cc1)Cc1ccc(cc1)c1nc2c(s1)cccc2.[Cl-]
• InChI: InChI=1S/C19H15N2S.ClH/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)22-19;/h1-13H,14H2;1H/q+1;/p-1
• InChIKey: NQUQXHFTMDCLSN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1,3-benzothiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[4-(1,3-benzothiazol-2-yl)phenyl]methyl}pyridin-1-ium chloride
• Synonyms: 1-[4-(1,3-benzothiazol-2-yl)benzyl]pyridinium chloride

Database IDs

• MDL Number: MFCD00275588
• PubChem SID: 162043593
• PubChem CID: 2774330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.70153195
• LogD (pH = 7.4): 0.70167255
• Log P: 0.70167434
• Molar Refractivity: 100.8414 cm^3
• Polarizability: 36.69248 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true