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

• ChemBase ID: 164576
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: c1(ccc2c(c1)snc2N1CCNCC1)Cl
• Canonical SMILES: Clc1ccc2c(c1)snc2N1CCNCC1
• InChI: InChI=1S/C11H12ClN3S/c12-8-1-2-9-10(7-8)16-14-11(9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
• InChIKey: FIOIXMFNRBMCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162258711
• PubChem CID: 71314804

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11733996
• LogD (pH = 7.4): 1.4813911
• Log P: 2.8090599
• Molar Refractivity: 68.5356 cm^3
• Polarizability: 26.778868 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379672

Used in the preparation of [(piperazinyl)butyl]thiazolidinones derivatives which have anticonvulsant, anxiolytic, analgesic, and antipsychotic activity.

REFERENCES

• Hrib, N.J., et al.: J. Med. Chem., 39, 4044 (1996)