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

C23H17N3O6S — CID 6208703

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

3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 6208703) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 6208703
• Molecular Formula: C23H17N3O6S
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.08
• IUPAC Name: 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C23H17N3O6S/c1-2-25-21(27)20(33-23(25)24-16-5-3-4-15(12-16)22(28)29)13-18-10-11-19(32-18)14-6-8-17(9-7-14)26(30)31/h3-13H,2H2,1H3,(H,28,29)/b20-13+,24-23-
• InChIKey: OWKFCDFFVKSGJM-PGBYLALNSA-N
• XLogP: 5.18
• TPSA: 126.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	5.18
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 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 6208703) is 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is OWKFCDFFVKSGJM-PGBYLALNSA-N. The full InChI is InChI=1S/C23H17N3O6S/c1-2-25-21(27)20(33-23(25)24-16-5-3-4-15(12-16)22(28)29)13-18-10-11-19(32-18)14-6-8-17(9-7-14)26(30)31/h3-13H,2H2,1H3,(H,28,29)/b20-13+,24-23-.

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

3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 463.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 6208703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).