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

C23H13ClFN3O4S — CID 126224190

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126224190) has the molecular formula C23H13ClFN3O4S and a molecular weight of 481.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126224190
• Molecular Formula: C23H13ClFN3O4S
• Molecular Weight: 481.89 g/mol
• Exact Mass: 481.03
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1
• InChI: InChI=1S/C23H13ClFN3O4S/c24-17-9-14(5-7-18(17)25)27-21(29)12-28-22(30)20(33-23(28)31)10-15-6-8-19(32-15)16-4-2-1-3-13(16)11-26/h1-10H,12H2,(H,27,29)/b20-10+
• InChIKey: GQBVNYJPCAKPCY-KEBDBYFISA-N
• XLogP: 5.29
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.89
LogP ≤ 5	5.29
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 N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126224190) is N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)o1.

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

The InChIKey is GQBVNYJPCAKPCY-KEBDBYFISA-N. The full InChI is InChI=1S/C23H13ClFN3O4S/c24-17-9-14(5-7-18(17)25)27-21(29)12-28-22(30)20(33-23(28)31)10-15-6-8-19(32-15)16-4-2-1-3-13(16)11-26/h1-10H,12H2,(H,27,29)/b20-10+.

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

N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 481.89 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2-cyanophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126224190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).