3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 161233
• Molecular Formular: C28H24ClN5OS2
• Molecular Mass: 546.10606
• Monoisotopic Mass: 545.11108009
• SMILES: c1(CCN2CCN(CC2)c2nsc3c2cccc3)cc2c(cc1Cl)NC(=O)C2c1c2c(sn1)cccc2
• Canonical SMILES: Clc1cc2NC(=O)C(c2cc1CCN1CCN(CC1)c1nsc2c1cccc2)c1nsc2c1cccc2
• InChI: InChI=1S/C28H24ClN5OS2/c29-21-16-22-20(25(28(35)30-22)26-18-5-1-3-7-23(18)36-31-26)15-17(21)9-10-33-11-13-34(14-12-33)27-19-6-2-4-8-24(19)37-32-27/h1-8,15-16,25H,9-14H2,(H,30,35)
• InChIKey: WMWHMDQKVMOIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(1,2-benzothiazol-3-yl)-5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-1,3-dihydroindol-2-one
• Synonyms: 3-(1,2-Benzisothiazol-3-yl)-5-[2-[4-(1,2-benzisothiazol-3yl)-1-piperazinyl]ethyl]-6-chloro-1,3-dihydro-2H-indol-2-one; Ziprasidone Impurity E; 3-(1,2-Benzisothiazolyl) Ziprasidone(Ziprasidone Impurity E)

Database IDs

• CAS Number: 1159977-04-4
• PubChem SID: 162255368
• PubChem CID: 46780660

CALCULATED PROPERTIES

• Acid pKa: 12.35936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8495913
• LogD (pH = 7.4): 6.26341
• Log P: 6.4318833
• Molar Refractivity: 153.1976 cm^3
• Polarizability: 59.025814 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B197875

Ziprasidone impurity E.