2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C25H21FN6O2S3 — CID 5046494

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

2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 5046494) has the molecular formula C25H21FN6O2S3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
• PubChem CID: 5046494
• Molecular Formula: C25H21FN6O2S3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.09
• IUPAC Name: 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
• SMILES: CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)Nc4cc(C)[nH]n4)nc32)cc1
• InChI: InChI=1S/C25H21FN6O2S3/c1-3-15-4-8-17(9-5-15)31-22-21(37-25(31)35)23(34)32(18-10-6-16(26)7-11-18)24(28-22)36-13-20(33)27-19-12-14(2)29-30-19/h4-12H,3,13H2,1-2H3,(H2,27,29,30,33)
• InChIKey: YVJYWAQRVILTTE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?

The IUPAC name of 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 5046494) is 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

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

The canonical SMILES for 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is CCc1ccc(-n2c(=S)sc3c(=O)n(-c4ccc(F)cc4)c(SCC(=O)Nc4cc(C)[nH]n4)nc32)cc1.

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

The InChIKey is YVJYWAQRVILTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S3/c1-3-15-4-8-17(9-5-15)31-22-21(37-25(31)35)23(34)32(18-10-6-16(26)7-11-18)24(28-22)36-13-20(33)27-19-12-14(2)29-30-19/h4-12H,3,13H2,1-2H3,(H2,27,29,30,33).

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

2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 552.68 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 5046494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).