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

C21H12Cl2N2O3S2 — CID 126349388

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

4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126349388) has the molecular formula C21H12Cl2N2O3S2 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126349388
• Molecular Formula: C21H12Cl2N2O3S2
• Molecular Weight: 475.38 g/mol
• Exact Mass: 473.97
• IUPAC Name: 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H12Cl2N2O3S2/c22-14-5-1-12(2-6-14)17-10-9-16(28-17)11-18-20(27)25(21(29)30-18)24-19(26)13-3-7-15(23)8-4-13/h1-11H,(H,24,26)/b18-11+
• InChIKey: GNNSRFJJXPUGAX-WOJGMQOQSA-N
• XLogP: 5.80
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.38
LogP ≤ 5	5.80
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 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126349388) is 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S)c1ccc(Cl)cc1.

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

The InChIKey is GNNSRFJJXPUGAX-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3S2/c22-14-5-1-12(2-6-14)17-10-9-16(28-17)11-18-20(27)25(21(29)30-18)24-19(26)13-3-7-15(23)8-4-13/h1-11H,(H,24,26)/b18-11+.

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

4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 475.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126349388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).