2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C22H14ClFN2O4S2 — CID 126257049

About 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126257049) has the molecular formula C22H14ClFN2O4S2 and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126257049
• Molecular Formula: C22H14ClFN2O4S2
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.01
• IUPAC Name: 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C22H14ClFN2O4S2/c23-13-4-7-17(8-5-13)31-20-9-6-16(30-20)11-18-21(28)26(22(29)32-18)12-19(27)25-15-3-1-2-14(24)10-15/h1-11H,12H2,(H,25,27)/b18-11+
• InChIKey: YQJIFHRRIHXJCL-WOJGMQOQSA-N
• XLogP: 5.90
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126257049) is 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is YQJIFHRRIHXJCL-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S2/c23-13-4-7-17(8-5-13)31-20-9-6-16(30-20)11-18-21(28)26(22(29)32-18)12-19(27)25-15-3-1-2-14(24)10-15/h1-11H,12H2,(H,25,27)/b18-11+.

What are the key properties of 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 488.95 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126257049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).