2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide

C27H24N4O4S2 — CID 20938709

About 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide (PubChem CID 20938709) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
• PubChem CID: 20938709
• Molecular Formula: C27H24N4O4S2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C27H24N4O4S2/c1-2-35-23-15-9-7-13-21(23)29-25(32)18-36-27-28-16-24-26(30-27)20-12-6-8-14-22(20)31(37(24,33)34)17-19-10-4-3-5-11-19/h3-16H,2,17-18H2,1H3,(H,29,32)
• InChIKey: HOKBCPJNIDRSAX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?

The IUPAC name of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide (CID 20938709) is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?

The canonical SMILES for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O.

What is the InChIKey of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?

The InChIKey is HOKBCPJNIDRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-2-35-23-15-9-7-13-21(23)29-25(32)18-36-27-28-16-24-26(30-27)20-12-6-8-14-22(20)31(37(24,33)34)17-19-10-4-3-5-11-19/h3-16H,2,17-18H2,1H3,(H,29,32).

What are the key properties of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide?

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide has a molecular weight of 532.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 20938709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).