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

C23H16BrN3O6S — CID 126062361

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

4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126062361) has the molecular formula C23H16BrN3O6S and a molecular weight of 542.37 g/mol. Its IUPAC name is 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 126062361
• Molecular Formula: C23H16BrN3O6S
• Molecular Weight: 542.37 g/mol
• Exact Mass: 540.99
• IUPAC Name: 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C23H16BrN3O6S/c1-2-26-21(28)20(34-23(26)25-14-5-3-13(4-6-14)22(29)30)12-16-8-10-19(33-16)17-9-7-15(27(31)32)11-18(17)24/h3-12H,2H2,1H3,(H,29,30)/b20-12+,25-23-
• InChIKey: QOPGNEPRGBTNGK-GYOQDEGTSA-N
• XLogP: 5.94
• TPSA: 126.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.37
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126062361) is 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is QOPGNEPRGBTNGK-GYOQDEGTSA-N. The full InChI is InChI=1S/C23H16BrN3O6S/c1-2-26-21(28)20(34-23(26)25-14-5-3-13(4-6-14)22(29)30)12-16-8-10-19(33-16)17-9-7-15(27(31)32)11-18(17)24/h3-12H,2H2,1H3,(H,29,30)/b20-12+,25-23-.

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

4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 542.37 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126062361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).