5-chloro-3-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]-1,2-benzothiazole

• ChemBase ID: 164578
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: c1c(cc2c(c1)snc2N1CCNCC1)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(ns2)N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/c12-8-1-2-10-9(7-8)11(14-16-10)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: JKDFFXCLXIRDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 5-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 5-Chloro-3-(piperazin-1-yl)benzol[d]isothiazole-d8

Database IDs

• PubChem SID: 162258713
• PubChem CID: 71314806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.116198495
• LogD (pH = 7.4): 1.4834297
• Log P: 2.8090599
• Molar Refractivity: 68.5356 cm^3
• Polarizability: 26.777344 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379677

A labelled antifungal agent useful for the treatment of fungal infection.