N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

C27H22N4O5S2 — CID 46336099

About N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (PubChem CID 46336099) has the molecular formula C27H22N4O5S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
• PubChem CID: 46336099
• Molecular Formula: C27H22N4O5S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.10
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide
• SMILES: Cc1ccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)ncc3S2(=O)=O)cc1
• InChI: InChI=1S/C27H22N4O5S2/c1-17-6-8-18(9-7-17)14-31-21-5-3-2-4-20(21)26-24(38(31,33)34)13-28-27(30-26)37-15-25(32)29-19-10-11-22-23(12-19)36-16-35-22/h2-13H,14-16H2,1H3,(H,29,32)
• InChIKey: ZOBNTRNICMUSQJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide (CID 46336099) is N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is Cc1ccc(CN2c3ccccc3-c3nc(SCC(=O)Nc4ccc5c(c4)OCO5)ncc3S2(=O)=O)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?

The InChIKey is ZOBNTRNICMUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S2/c1-17-6-8-18(9-7-17)14-31-21-5-3-2-4-20(21)26-24(38(31,33)34)13-28-27(30-26)37-15-25(32)29-19-10-11-22-23(12-19)36-16-35-22/h2-13H,14-16H2,1H3,(H,29,32).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide has a molecular weight of 546.63 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[6-[(4-methylphenyl)methyl]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46336099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).