About 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135649382) has the molecular formula C19H16F3N3O4S
and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile |
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| PubChem CID | 135649382 |
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| Molecular Formula | C19H16F3N3O4S |
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| Molecular Weight | 439.42 g/mol |
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| Exact Mass | 439.08 |
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| IUPAC Name | 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile |
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| SMILES | Cc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N |
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| InChI | InChI=1S/C19H16F3N3O4S/c1-11-15(8-23)17(26)25(14-5-6-30(28,29)10-14)18(27)16(11)9-24-13-4-2-3-12(7-13)19(20,21)22/h2-4,7,9,14,27H,5-6,10H2,1H3/b24-9+ |
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| InChIKey | IOJFQAVDRARLDO-PGGKNCGUSA-N |
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| XLogP | 2.86 |
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| TPSA | 112.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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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 | 439.42 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135649382) is 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is IOJFQAVDRARLDO-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-11-15(8-23)17(26)25(14-5-6-30(28,29)10-14)18(27)16(11)9-24-13-4-2-3-12(7-13)19(20,21)22/h2-4,7,9,14,27H,5-6,10H2,1H3/b24-9+.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 439.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135649382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).