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

• ChemBase ID: 288837
• Molecular Formular: C21H21Cl2N4OS-
• Molecular Mass: 448.38864
• Monoisotopic Mass: 447.08131267
• SMILES: c1c2c(cc(c1CCN1CCN(c3nsc4ccccc34)CC1)Cl)NC(=O)C2.[Cl-]
• Canonical SMILES: O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)c1nsc2c1cccc2.[Cl-]
• InChI: InChI=1S/C21H21ClN4OS.ClH/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;/h1-4,11,13H,5-10,12H2,(H,23,27);1H/p-1
• InChIKey: NZDBKBRIBJLNNT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 5-{2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl}-6-chloro-2,3-dihydro-1H-indol-2-one chloride
• IUPAC Traditional name: hydrogen ziprasidone chloride
• Synonyms: 5-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)-6-chloroindolin-2-one hydrochloride

Database IDs

• CAS Number: 122883-93-6
• MDL Number: MFCD06795476
• PubChem SID: 180674368
• PubChem CID: 67108352

CALCULATED PROPERTIES

• Acid pKa: 13.181678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7102394
• LogD (pH = 7.4): 4.1316934
• Log P: 4.3040466
• Molar Refractivity: 116.7248 cm^3
• Polarizability: 44.12495 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%