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

• ChemBase ID: 164597
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: c1ccc2c(c1Cl)snc2N1CCNCC1
• Canonical SMILES: Clc1cccc2c1snc2N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/c12-9-3-1-2-8-10(9)16-14-11(8)15-6-4-13-5-7-15/h1-3,13H,4-7H2
• InChIKey: WJJKSAHZKIEDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 7-chloro-3-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 7-Chloro-3-(piperazin-1-yl)benzol[d]isothiazole-d8

Database IDs

• PubChem SID: 162258732
• PubChem CID: 71314813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1177281
• LogD (pH = 7.4): 1.4807135
• Log P: 2.8090599
• Molar Refractivity: 68.5356 cm^3
• Polarizability: 26.802198 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379682

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