2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

C21H13FN2O4S2 — CID 87469750

About 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid

2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (PubChem CID 87469750) has the molecular formula C21H13FN2O4S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• PubChem CID: 87469750
• Molecular Formula: C21H13FN2O4S2
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.03
• IUPAC Name: 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccccc1NN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S
• InChI: InChI=1S/C21H13FN2O4S2/c22-13-7-5-12(6-8-13)17-10-9-14(28-17)11-18-19(25)24(21(29)30-18)23-16-4-2-1-3-15(16)20(26)27/h1-11,23H,(H,26,27)/b18-11+
• InChIKey: WQZZXQGHHJZQSV-WOJGMQOQSA-N
• XLogP: 5.01
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
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-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The IUPAC name of 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid (CID 87469750) is 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The canonical SMILES for 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is O=C(O)c1ccccc1NN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S.

What is the InChIKey of 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

The InChIKey is WQZZXQGHHJZQSV-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H13FN2O4S2/c22-13-7-5-12(6-8-13)17-10-9-14(28-17)11-18-19(25)24(21(29)30-18)23-16-4-2-1-3-15(16)20(26)27/h1-11,23H,(H,26,27)/b18-11+.

What are the key properties of 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid?

2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid has a molecular weight of 440.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 87469750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).