3-Oxo ziprasidone

C₂₁H₁₉ClN₄O₂S — CID 46782656

About 3-Oxo ziprasidone

3-Oxo ziprasidone (PubChem CID 46782656) has the molecular formula C₂₁H₁₉ClN₄O₂S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione.

Molecular Properties

• Compound Name: 3-Oxo ziprasidone
• PubChem CID: 46782656
• Molecular Formula: C₂₁H₁₉ClN₄O₂S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.09
• IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione
• SMILES: O=C1Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O
• InChI: InChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28)
• InChIKey: VWHQRPYTDLERQO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-Oxo ziprasidone?

The IUPAC name of 3-Oxo ziprasidone (CID 46782656) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1H-indole-2,3-dione.

What is the SMILES notation for 3-Oxo ziprasidone?

The canonical SMILES for 3-Oxo ziprasidone is O=C1Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1=O.

What is the InChIKey of 3-Oxo ziprasidone?

The InChIKey is VWHQRPYTDLERQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-16-12-17-15(19(27)21(28)23-17)11-13(16)5-6-25-7-9-26(10-8-25)20-14-3-1-2-4-18(14)29-24-20/h1-4,11-12H,5-10H2,(H,23,27,28).

What are the key properties of 3-Oxo ziprasidone?

3-Oxo ziprasidone has a molecular weight of 426.93 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Oxo ziprasidone is sourced from PubChem (CID 46782656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46782656 — identifiers, structure, computed properties (public domain)

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