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

C23H22N4O3S3 — CID 135951232

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

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 135951232) has the molecular formula C23H22N4O3S3 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 135951232
• Molecular Formula: C23H22N4O3S3
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.09
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCCc4ccccc4)nc32)cc1
• InChI: InChI=1S/C23H22N4O3S3/c1-2-30-17-10-8-16(9-11-17)27-20-19(33-23(27)31)21(29)26-22(25-20)32-14-18(28)24-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: MVBNAXHHPISNGP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 135951232) is 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCCc4ccccc4)nc32)cc1.

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

The InChIKey is MVBNAXHHPISNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S3/c1-2-30-17-10-8-16(9-11-17)27-20-19(33-23(27)31)21(29)26-22(25-20)32-14-18(28)24-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,24,28)(H,25,26,29).

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

2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 498.66 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 135951232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).