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

C20H18N4O3S2 — CID 20938844

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

2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 20938844) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
• PubChem CID: 20938844
• Molecular Formula: C20H18N4O3S2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.08
• IUPAC Name: 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1
• InChI: InChI=1S/C20H18N4O3S2/c1-13-7-9-14(10-8-13)22-18(25)12-28-20-21-11-17-19(23-20)15-5-3-4-6-16(15)24(2)29(17,26)27/h3-11H,12H2,1-2H3,(H,22,25)
• InChIKey: HZLXIGXPONYDMZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 92.26 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	426.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide (CID 20938844) is 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1.

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

The InChIKey is HZLXIGXPONYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-13-7-9-14(10-8-13)22-18(25)12-28-20-21-11-17-19(23-20)15-5-3-4-6-16(15)24(2)29(17,26)27/h3-11H,12H2,1-2H3,(H,22,25).

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

2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 20938844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).