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

C22H18Cl2N2O3S2 — CID 28591795

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

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (PubChem CID 28591795) has the molecular formula C22H18Cl2N2O3S2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.

Molecular Properties

• Compound Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
• PubChem CID: 28591795
• Molecular Formula: C22H18Cl2N2O3S2
• Molecular Weight: 493.44 g/mol
• Exact Mass: 492.01
• IUPAC Name: 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
• SMILES: O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NCCSc1ccc(Cl)cc1
• InChI: InChI=1S/C22H18Cl2N2O3S2/c23-15-5-8-17(9-6-15)30-12-11-25-22(27)14-26-20-10-7-16(24)13-19(20)18-3-1-2-4-21(18)31(26,28)29/h1-10,13H,11-12,14H2,(H,25,27)
• InChIKey: DCHYFDZJLJMPHC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.44
LogP ≤ 5	5.08
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)sulfanylethyl]acetamide?

The IUPAC name of 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (CID 28591795) is 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.

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

The canonical SMILES for 2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)NCCSc1ccc(Cl)cc1.

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

The InChIKey is DCHYFDZJLJMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3S2/c23-15-5-8-17(9-6-15)30-12-11-25-22(27)14-26-20-10-7-16(24)13-19(20)18-3-1-2-4-21(18)31(26,28)29/h1-10,13H,11-12,14H2,(H,25,27).

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

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide has a molecular weight of 493.44 g/mol, XLogP of 5.08, 6 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)sulfanylethyl]acetamide is sourced from PubChem (CID 28591795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).