About (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1355022) has the molecular formula C14H7BrN2O4S2
and a molecular weight of 411.26 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| PubChem CID | 1355022 |
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| Molecular Formula | C14H7BrN2O4S2 |
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| Molecular Weight | 411.26 g/mol |
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| Exact Mass | 409.90 |
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| IUPAC Name | (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| SMILES | O=C1NC(=S)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 |
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| InChI | InChI=1S/C14H7BrN2O4S2/c15-10-5-7(17(19)20)1-3-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6- |
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| InChIKey | HNUSJOUJWWUCHW-SDQBBNPISA-N |
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| XLogP | 4.11 |
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| TPSA | 85.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 23 |
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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 | 411.26 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', '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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1355022) is (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HNUSJOUJWWUCHW-SDQBBNPISA-N. The full InChI is InChI=1S/C14H7BrN2O4S2/c15-10-5-7(17(19)20)1-3-9(10)11-4-2-8(21-11)6-12-13(18)16-14(22)23-12/h1-6H,(H,16,18,22)/b12-6-.
What are the key properties of (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1355022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).