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 |
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| PubChem CID | 6208703 |
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| Molecular Formula | C23H17N3O6S |
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| Molecular Weight | 463.47 g/mol |
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| Exact Mass | 463.08 |
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| IUPAC Name | 3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid |
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| SMILES | CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 |
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| 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- |
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| InChIKey | OWKFCDFFVKSGJM-PGBYLALNSA-N |
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| XLogP | 5.18 |
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| TPSA | 126.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).