About (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
(5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5453287) has the molecular formula C18H15N3O6S
and a molecular weight of 401.40 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
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| PubChem CID | 5453287 |
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| Molecular Formula | C18H15N3O6S |
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| Molecular Weight | 401.40 g/mol |
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| Exact Mass | 401.07 |
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| IUPAC Name | (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
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| SMILES | CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O |
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| InChI | InChI=1S/C18H15N3O6S/c1-3-20-17(22)15(28-18(20)23)9-11-4-6-13(14(8-11)26-2)27-16-7-5-12(10-19-16)21(24)25/h4-10H,3H2,1-2H3/b15-9+ |
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| InChIKey | KHKHYPSATLEMPE-OQLLNIDSSA-N |
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| XLogP | 3.85 |
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| TPSA | 111.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 401.40 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 5453287) is (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KHKHYPSATLEMPE-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-3-20-17(22)15(28-18(20)23)9-11-4-6-13(14(8-11)26-2)27-16-7-5-12(10-19-16)21(24)25/h4-10H,3H2,1-2H3/b15-9+.
What are the key properties of (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).