2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C25H26N4O3S3 — CID 5015082

About 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 5015082) has the molecular formula C25H26N4O3S3 and a molecular weight of 526.71 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 5015082
• Molecular Formula: C25H26N4O3S3
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H26N4O3S3/c1-16-10-11-19(14-17(16)2)28-22-21(35-25(28)33)23(31)29(18-8-5-4-6-9-18)24(27-22)34-15-20(30)26-12-7-13-32-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,26,30)
• InChIKey: QBYASDOVBBNPRF-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 5015082) is 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc2c(sc(=S)n2-c2ccc(C)c(C)c2)c(=O)n1-c1ccccc1.

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

The InChIKey is QBYASDOVBBNPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3/c1-16-10-11-19(14-17(16)2)28-22-21(35-25(28)33)23(31)29(18-8-5-4-6-9-18)24(27-22)34-15-20(30)26-12-7-13-32-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,26,30).

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

2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 526.71 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 5015082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).