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

C26H23N5O4S3 — CID 4999746

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

2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 4999746) has the molecular formula C26H23N5O4S3 and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 4999746
• Molecular Formula: C26H23N5O4S3
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.09
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCC(=O)Nc4cc(C)on4)nc32)cc1
• InChI: InChI=1S/C26H23N5O4S3/c1-4-34-19-11-9-17(10-12-19)30-23-22(38-26(30)36)24(33)31(18-7-5-15(2)6-8-18)25(28-23)37-14-21(32)27-20-13-16(3)35-29-20/h5-13H,4,14H2,1-3H3,(H,27,29,32)
• InChIKey: DCQAXZGOJHFIMD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 4999746) is 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(C)cc4)c(SCC(=O)Nc4cc(C)on4)nc32)cc1.

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

The InChIKey is DCQAXZGOJHFIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S3/c1-4-34-19-11-9-17(10-12-19)30-23-22(38-26(30)36)24(33)31(18-7-5-15(2)6-8-18)25(28-23)37-14-21(32)27-20-13-16(3)35-29-20/h5-13H,4,14H2,1-3H3,(H,27,29,32).

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

2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 565.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 4999746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).