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

C23H22N4O3S3 — CID 46287766

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

N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 46287766) has the molecular formula C23H22N4O3S3 and a molecular weight of 498.66 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 46287766
• Molecular Formula: C23H22N4O3S3
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.09
• IUPAC Name: N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)n2C)cc1
• InChI: InChI=1S/C23H22N4O3S3/c1-4-30-17-11-7-15(8-12-17)24-18(28)13-32-22-25-20-19(21(29)26(22)3)33-23(31)27(20)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,24,28)
• InChIKey: WGXXKVCBRDXTEB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
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-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 46287766) is N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)n2C)cc1.

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

The InChIKey is WGXXKVCBRDXTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S3/c1-4-30-17-11-7-15(8-12-17)24-18(28)13-32-22-25-20-19(21(29)26(22)3)33-23(31)27(20)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,24,28).

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

N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 498.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 46287766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).