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

C22H14ClFN2O4S — CID 126243538

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

N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126243538) has the molecular formula C22H14ClFN2O4S and a molecular weight of 456.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126243538
• Molecular Formula: C22H14ClFN2O4S
• Molecular Weight: 456.88 g/mol
• Exact Mass: 456.03
• IUPAC Name: N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H14ClFN2O4S/c23-16-3-1-2-4-17(16)25-20(27)12-26-21(28)19(31-22(26)29)11-15-9-10-18(30-15)13-5-7-14(24)8-6-13/h1-11H,12H2,(H,25,27)/b19-11+
• InChIKey: IGDQQVGGGRHFQU-YBFXNURJSA-N
• XLogP: 5.41
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.88
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126243538) is N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is IGDQQVGGGRHFQU-YBFXNURJSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S/c23-16-3-1-2-4-17(16)25-20(27)12-26-21(28)19(31-22(26)29)11-15-9-10-18(30-15)13-5-7-14(24)8-6-13/h1-11H,12H2,(H,25,27)/b19-11+.

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

N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 456.88 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).