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

C23H16FN5O3S4 — CID 3549996

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

2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 3549996) has the molecular formula C23H16FN5O3S4 and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 3549996
• Molecular Formula: C23H16FN5O3S4
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.01
• IUPAC Name: 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)Nc4nccs4)nc32)c1
• InChI: InChI=1S/C23H16FN5O3S4/c1-32-16-4-2-3-15(11-16)28-19-18(36-23(28)33)20(31)29(14-7-5-13(24)6-8-14)22(27-19)35-12-17(30)26-21-25-9-10-34-21/h2-11H,12H2,1H3,(H,25,26,30)
• InChIKey: OWRGPWQIJNVFRU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.30
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-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 3549996) is 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is COc1cccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)Nc4nccs4)nc32)c1.

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

The InChIKey is OWRGPWQIJNVFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S4/c1-32-16-4-2-3-15(11-16)28-19-18(36-23(28)33)20(31)29(14-7-5-13(24)6-8-14)22(27-19)35-12-17(30)26-21-25-9-10-34-21/h2-11H,12H2,1H3,(H,25,26,30).

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

2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 557.68 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-fluorophenyl)-3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3549996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).