About 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 3527619) has the molecular formula C19H14FN3O5S2
and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide |
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| PubChem CID | 3527619 |
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| Molecular Formula | C19H14FN3O5S2 |
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| Molecular Weight | 447.47 g/mol |
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| Exact Mass | 447.04 |
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| IUPAC Name | 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide |
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| SMILES | C=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=NS(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C19H14FN3O5S2/c1-2-10-22-18(24)17(12-13-4-3-5-15(11-13)23(25)26)29-19(22)21-30(27,28)16-8-6-14(20)7-9-16/h2-9,11-12H,1,10H2 |
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| InChIKey | BEUGWEVNXDEESX-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 109.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 447.47 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 3527619) is 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is BEUGWEVNXDEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S2/c1-2-10-22-18(24)17(12-13-4-3-5-15(11-13)23(25)26)29-19(22)21-30(27,28)16-8-6-14(20)7-9-16/h2-9,11-12H,1,10H2.
What are the key properties of 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 3527619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).