2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium

• ChemBase ID: 6223
• Molecular Formular: C16H17N2OS+
• Molecular Mass: 285.38398
• Monoisotopic Mass: 285.10615917
• SMILES: c1(ccc(cc1)c1[n+](c2c(s1)cc(cc2)O)C)N(C)C
• Canonical SMILES: Oc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
• InChIKey: NOVJJPLRUMZSDK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
• Synonyms: 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZOTHIAZOL-3-IUM

Database IDs

• PubChem SID: 160969648; 99445086
• PubChem CID: 24832019

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.930783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44933003
• LogD (pH = 7.4): -0.4585221
• Log P: -0.44596052
• Molar Refractivity: 94.11 cm^3
• Polarizability: 33.376156 Å^3
• Polar Surface Area: 27.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.21
• LOG S: -5.13
• Solubility (Water): 2.40e-03 g/l

DETAILS

DrugBank - DB08615

Drug information: experimental