About (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone
(2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone (PubChem CID 162404452) has the molecular formula C24H15F2NO2S2
and a molecular weight of 451.52 g/mol. Its IUPAC name is (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone.
Molecular Properties
| Compound Name | (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone |
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| PubChem CID | 162404452 |
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| Molecular Formula | C24H15F2NO2S2 |
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| Molecular Weight | 451.52 g/mol |
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| Exact Mass | 451.05 |
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| IUPAC Name | (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone |
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| SMILES | O=C(/C=C1\SS/C(=C\C(=O)c2ccc(F)cc2)N1c1ccccc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C24H15F2NO2S2/c25-18-10-6-16(7-11-18)21(28)14-23-27(20-4-2-1-3-5-20)24(31-30-23)15-22(29)17-8-12-19(26)13-9-17/h1-15H/b23-14-,24-15- |
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| InChIKey | KBFOWDFKAZYQMJ-YBOYZMIGSA-N |
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| XLogP | 6.61 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.52 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone?
The IUPAC name of (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone (CID 162404452) is (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone.
What is the SMILES notation for (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone?
The canonical SMILES for (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone is O=C(/C=C1\SS/C(=C\C(=O)c2ccc(F)cc2)N1c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone?
The InChIKey is KBFOWDFKAZYQMJ-YBOYZMIGSA-N. The full InChI is InChI=1S/C24H15F2NO2S2/c25-18-10-6-16(7-11-18)21(28)14-23-27(20-4-2-1-3-5-20)24(31-30-23)15-22(29)17-8-12-19(26)13-9-17/h1-15H/b23-14-,24-15-.
What are the key properties of (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone?
(2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone has a molecular weight of 451.52 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(4-fluorophenyl)-2-[(5Z)-5-[2-(4-fluorophenyl)-2-oxoethylidene]-4-phenyl-1,2,4-dithiazolidin-3-ylidene]ethanone is sourced from PubChem (CID 162404452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).