N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C21H16N4O4S3 — CID 135951345

About N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 135951345) has the molecular formula C21H16N4O4S3 and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 135951345
• Molecular Formula: C21H16N4O4S3
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.03
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3ccc4c(c3)OCO4)nc21
• InChI: InChI=1S/C21H16N4O4S3/c1-11-4-2-3-5-13(11)25-18-17(32-21(25)30)19(27)24-20(23-18)31-9-16(26)22-12-6-7-14-15(8-12)29-10-28-14/h2-8H,9-10H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: OBYUUMQZLMFVSP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 135951345) is N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(=S)sc2c(=O)[nH]c(SCC(=O)Nc3ccc4c(c3)OCO4)nc21.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The InChIKey is OBYUUMQZLMFVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S3/c1-11-4-2-3-5-13(11)25-18-17(32-21(25)30)19(27)24-20(23-18)31-9-16(26)22-12-6-7-14-15(8-12)29-10-28-14/h2-8H,9-10H2,1H3,(H,22,26)(H,23,24,27).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 484.58 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(2-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 135951345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).