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

C26H22N4O4S2 — CID 20938688

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

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (PubChem CID 20938688) has the molecular formula C26H22N4O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
• PubChem CID: 20938688
• Molecular Formula: C26H22N4O4S2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.11
• IUPAC Name: 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C26H22N4O4S2/c1-34-22-14-8-6-12-20(22)28-24(31)17-35-26-27-15-23-25(29-26)19-11-5-7-13-21(19)30(36(23,32)33)16-18-9-3-2-4-10-18/h2-15H,16-17H2,1H3,(H,28,31)
• InChIKey: RHJKKMVNUMWAKO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.59
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-methoxyphenyl)acetamide?

The IUPAC name of 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide (CID 20938688) is 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=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-methoxyphenyl)acetamide?

The InChIKey is RHJKKMVNUMWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S2/c1-34-22-14-8-6-12-20(22)28-24(31)17-35-26-27-15-23-25(29-26)19-11-5-7-13-21(19)30(36(23,32)33)16-18-9-3-2-4-10-18/h2-15H,16-17H2,1H3,(H,28,31).

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

2-(6-benzyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide has a molecular weight of 518.62 g/mol, XLogP of 4.59, 7 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-methoxyphenyl)acetamide is sourced from PubChem (CID 20938688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).