About (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
(NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (PubChem CID 135632169) has the molecular formula C17H13N3O6S2
and a molecular weight of 419.44 g/mol. Its IUPAC name is (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.
Molecular Properties
| Compound Name | (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide |
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| PubChem CID | 135632169 |
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| Molecular Formula | C17H13N3O6S2 |
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| Molecular Weight | 419.44 g/mol |
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| Exact Mass | 419.02 |
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| IUPAC Name | (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide |
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| SMILES | O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O |
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| InChI | InChI=1S/C17H13N3O6S2/c21-14-7-6-13(20(23)24)8-12(14)9-15-16(22)18-17(27-15)19-28(25,26)10-11-4-2-1-3-5-11/h1-9,21H,10H2,(H,18,19,22)/b15-9+ |
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| InChIKey | RYFDVUANILCDLL-OQLLNIDSSA-N |
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| XLogP | 2.39 |
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| TPSA | 138.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 419.44 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The IUPAC name of (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide (CID 135632169) is (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide.
What is the SMILES notation for (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The canonical SMILES for (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
The InChIKey is RYFDVUANILCDLL-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13N3O6S2/c21-14-7-6-13(20(23)24)8-12(14)9-15-16(22)18-17(27-15)19-28(25,26)10-11-4-2-1-3-5-11/h1-9,21H,10H2,(H,18,19,22)/b15-9+.
What are the key properties of (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide?
(NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide has a molecular weight of 419.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide is sourced from PubChem (CID 135632169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).