3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H19N3O7S — CID 5189928

About 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 5189928) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 5189928
• Molecular Formula: C24H19N3O7S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.09
• IUPAC Name: 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H19N3O7S/c1-3-26-22(28)21(35-24(26)25-15-6-4-5-14(11-15)23(29)30)13-17-8-10-20(34-17)18-9-7-16(33-2)12-19(18)27(31)32/h4-13H,3H2,1-2H3,(H,29,30)/b21-13?,25-24+
• InChIKey: VAPKXEONKHIFPA-NMWUNDQBSA-N
• XLogP: 5.19
• TPSA: 135.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 5189928) is 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is VAPKXEONKHIFPA-NMWUNDQBSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-3-26-22(28)21(35-24(26)25-15-6-4-5-14(11-15)23(29)30)13-17-8-10-20(34-17)18-9-7-16(33-2)12-19(18)27(31)32/h4-13H,3H2,1-2H3,(H,29,30)/b21-13?,25-24+.

What are the key properties of 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 493.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 5189928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).