2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C25H19FN2O4S2 — CID 126348402

About 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126348402) has the molecular formula C25H19FN2O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126348402
• Molecular Formula: C25H19FN2O4S2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.08
• IUPAC Name: 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C25H19FN2O4S2/c1-31-21-13-16(11-12-20(21)32-15-23(29)27-17-7-3-2-4-8-17)14-22-24(30)28(25(33)34-22)19-10-6-5-9-18(19)26/h2-14H,15H2,1H3,(H,27,29)/b22-14+
• InChIKey: BUJAVKCSRWZBDA-HYARGMPZSA-N
• XLogP: 5.26
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 126348402) is 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is BUJAVKCSRWZBDA-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19FN2O4S2/c1-31-21-13-16(11-12-20(21)32-15-23(29)27-17-7-3-2-4-8-17)14-22-24(30)28(25(33)34-22)19-10-6-5-9-18(19)26/h2-14H,15H2,1H3,(H,27,29)/b22-14+.

What are the key properties of 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 494.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126348402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).