2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

C23H20Cl2N2O3S2 — CID 28591800

About 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 28591800) has the molecular formula C23H20Cl2N2O3S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
• PubChem CID: 28591800
• Molecular Formula: C23H20Cl2N2O3S2
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.03
• IUPAC Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
• SMILES: O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NCCSCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H20Cl2N2O3S2/c24-17-7-5-16(6-8-17)15-31-12-11-26-23(28)14-27-21-10-9-18(25)13-20(21)19-3-1-2-4-22(19)32(27,29)30/h1-10,13H,11-12,14-15H2,(H,26,28)
• InChIKey: XLEWKFADUPKBFN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 28591800) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NCCSCc1ccc(Cl)cc1.

What is the InChIKey of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The InChIKey is XLEWKFADUPKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S2/c24-17-7-5-16(6-8-17)15-31-12-11-26-23(28)14-27-21-10-9-18(25)13-20(21)19-3-1-2-4-22(19)32(27,29)30/h1-10,13H,11-12,14-15H2,(H,26,28).

What are the key properties of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 507.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 28591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).