About 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 3695468) has the molecular formula C30H24F2N2O2S
and a molecular weight of 514.60 g/mol. Its IUPAC name is 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one |
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| PubChem CID | 3695468 |
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| Molecular Formula | C30H24F2N2O2S |
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| Molecular Weight | 514.60 g/mol |
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| Exact Mass | 514.15 |
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| IUPAC Name | 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one |
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| SMILES | O=C1N=C(N2CCCC2)SC1=C(C=C(CC(=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C30H24F2N2O2S/c31-24-12-8-21(9-13-24)26(28-29(36)33-30(37-28)34-16-4-5-17-34)18-23(20-6-2-1-3-7-20)19-27(35)22-10-14-25(32)15-11-22/h1-3,6-15,18H,4-5,16-17,19H2 |
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| InChIKey | YAIFETDIWCHSDR-UHFFFAOYSA-N |
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| XLogP | 6.76 |
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| TPSA | 49.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.60 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 3695468) is 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)SC1=C(C=C(CC(=O)c1ccc(F)cc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is YAIFETDIWCHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N2O2S/c31-24-12-8-21(9-13-24)26(28-29(36)33-30(37-28)34-16-4-5-17-34)18-23(20-6-2-1-3-7-20)19-27(35)22-10-14-25(32)15-11-22/h1-3,6-15,18H,4-5,16-17,19H2.
What are the key properties of 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 514.60 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,5-bis(4-fluorophenyl)-5-oxo-3-phenylpent-2-enylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 3695468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).