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

C29H25FN4O3S3 — CID 4068566

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

2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 4068566) has the molecular formula C29H25FN4O3S3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 4068566
• Molecular Formula: C29H25FN4O3S3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.11
• IUPAC Name: 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c(=O)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H25FN4O3S3/c1-4-37-23-13-8-20(9-14-23)31-24(35)16-39-28-32-26-25(27(36)34(28)21-11-6-19(30)7-12-21)40-29(38)33(26)22-10-5-17(2)18(3)15-22/h5-15H,4,16H2,1-3H3,(H,31,35)
• InChIKey: ARPAVGAXOQOIFA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.85
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 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 4068566) is 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccc(C)c(C)c3)c(=O)n2-c2ccc(F)cc2)cc1.

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

The InChIKey is ARPAVGAXOQOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S3/c1-4-37-23-13-8-20(9-14-23)31-24(35)16-39-28-32-26-25(27(36)34(28)21-11-6-19(30)7-12-21)40-29(38)33(26)22-10-5-17(2)18(3)15-22/h5-15H,4,16H2,1-3H3,(H,31,35).

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

2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 592.74 g/mol, XLogP of 6.85, 8 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)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 4068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).