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

C22H15N3O6S — CID 18841001

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

N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide (PubChem CID 18841001) has the molecular formula C22H15N3O6S and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
• PubChem CID: 18841001
• Molecular Formula: C22H15N3O6S
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.07
• IUPAC Name: N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1
• InChI: InChI=1S/C22H15N3O6S/c1-13(26)23-14-6-8-15(9-7-14)24-21(27)20(32-22(24)28)12-16-10-11-19(31-16)17-4-2-3-5-18(17)25(29)30/h2-12H,1H3,(H,23,26)/b20-12+
• InChIKey: BEUMOWODAUDZHQ-UDWIEESQSA-N
• XLogP: 5.05
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide (CID 18841001) is N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)S/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)cc1.

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

The InChIKey is BEUMOWODAUDZHQ-UDWIEESQSA-N. The full InChI is InChI=1S/C22H15N3O6S/c1-13(26)23-14-6-8-15(9-7-14)24-21(27)20(32-22(24)28)12-16-10-11-19(31-16)17-4-2-3-5-18(17)25(29)30/h2-12H,1H3,(H,23,26)/b20-12+.

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

N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide has a molecular weight of 449.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 18841001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).