N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C22H15ClN2O3S2 — CID 4514660

About N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 4514660) has the molecular formula C22H15ClN2O3S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• PubChem CID: 4514660
• Molecular Formula: C22H15ClN2O3S2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.02
• IUPAC Name: N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)SC1=S
• InChI: InChI=1S/C22H15ClN2O3S2/c23-17-9-5-4-8-16(17)18-11-10-15(28-18)13-19-21(27)25(22(29)30-19)24-20(26)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,26)
• InChIKey: KDWISFFZTLOVMX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 4514660) is N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)SC1=S.

What is the InChIKey of N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The InChIKey is KDWISFFZTLOVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S2/c23-17-9-5-4-8-16(17)18-11-10-15(28-18)13-19-21(27)25(22(29)30-19)24-20(26)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,24,26).

What are the key properties of N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 454.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 4514660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).