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

C23H20N4O3S3 — CID 46287764

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

N-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 46287764) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(3-acetylphenyl)-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-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• PubChem CID: 46287764
• Molecular Formula: C23H20N4O3S3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.07
• IUPAC Name: N-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)n2C)c1
• InChI: InChI=1S/C23H20N4O3S3/c1-13-7-9-17(10-8-13)27-20-19(33-23(27)31)21(30)26(3)22(25-20)32-12-18(29)24-16-6-4-5-15(11-16)14(2)28/h4-11H,12H2,1-3H3,(H,24,29)
• InChIKey: VTFZRDVROSGWAJ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.76
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-(3-acetylphenyl)-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-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 46287764) is N-(3-acetylphenyl)-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-(3-acetylphenyl)-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-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)cc3)c(=O)n2C)c1.

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

The InChIKey is VTFZRDVROSGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-13-7-9-17(10-8-13)27-20-19(33-23(27)31)21(30)26(3)22(25-20)32-12-18(29)24-16-6-4-5-15(11-16)14(2)28/h4-11H,12H2,1-3H3,(H,24,29).

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

N-(3-acetylphenyl)-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 496.64 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-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 46287764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).