2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

C23H17N3O7S — CID 124665646

About 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide

2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 124665646) has the molecular formula C23H17N3O7S and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• PubChem CID: 124665646
• Molecular Formula: C23H17N3O7S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.08
• IUPAC Name: 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1
• InChI: InChI=1S/C23H17N3O7S/c1-32-19-11-15(26(30)31)7-9-17(19)18-10-8-16(33-18)12-20-22(28)25(23(29)34-20)13-21(27)24-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,27)/b20-12+
• InChIKey: BRJNSXBYMAGEMT-UDWIEESQSA-N
• XLogP: 4.54
• TPSA: 131.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The IUPAC name of 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 124665646) is 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1.

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

The InChIKey is BRJNSXBYMAGEMT-UDWIEESQSA-N. The full InChI is InChI=1S/C23H17N3O7S/c1-32-19-11-15(26(30)31)7-9-17(19)18-10-8-16(33-18)12-20-22(28)25(23(29)34-20)13-21(27)24-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,27)/b20-12+.

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

2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 479.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 124665646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).