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

C29H25FN4O3S3 — CID 3552854

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

2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 3552854) has the molecular formula C29H25FN4O3S3 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 3552854
• Molecular Formula: C29H25FN4O3S3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.11
• IUPAC Name: 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)NCCc3ccccc3)nc21
• InChI: InChI=1S/C29H25FN4O3S3/c1-2-37-23-11-7-6-10-22(23)34-26-25(40-29(34)38)27(36)33(21-14-12-20(30)13-15-21)28(32-26)39-18-24(35)31-17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,31,35)
• InChIKey: CEUKRQGXDFLDJO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.96
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-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 3552854) is 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(F)cc3)c(SCC(=O)NCCc3ccccc3)nc21.

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

The InChIKey is CEUKRQGXDFLDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S3/c1-2-37-23-11-7-6-10-22(23)34-26-25(40-29(34)38)27(36)33(21-14-12-20(30)13-15-21)28(32-26)39-18-24(35)31-17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,31,35).

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

2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 592.74 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-ethoxyphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3552854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).