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

C23H22N4O2S3 — CID 46287752

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

N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 46287752) has the molecular formula C23H22N4O2S3 and a molecular weight of 482.66 g/mol. Its IUPAC name is N-(2-ethylphenyl)-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-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 46287752
• Molecular Formula: C23H22N4O2S3
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.09
• IUPAC Name: N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CCc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2)c(=O)n1C
• InChI: InChI=1S/C23H22N4O2S3/c1-4-15-7-5-6-8-17(15)24-18(28)13-31-22-25-20-19(21(29)26(22)3)32-23(30)27(20)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3,(H,24,28)
• InChIKey: MSRPTBGWJYFQIX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-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-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 46287752) is N-(2-ethylphenyl)-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-(2-ethylphenyl)-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-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)cc2)c(=O)n1C.

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

The InChIKey is MSRPTBGWJYFQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S3/c1-4-15-7-5-6-8-17(15)24-18(28)13-31-22-25-20-19(21(29)26(22)3)32-23(30)27(20)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3,(H,24,28).

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

N-(2-ethylphenyl)-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 482.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-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 46287752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).