1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

C19H16F3N3O4S — CID 135649406

IUPAC1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2C(F)(F)F)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C19H16F3N3O4S/c1-11-13(8-23)17(26)25(12-6-7-30(28,29)10-12)18(27)14(11)9-24-16-5-3-2-4-15(16)19(20,21)22/h2-5,9,12,27H,6-7,10H2,1H3/b24-9+
InChIKeyJQFXIAHUCFIMQN-PGGKNCGUSA-N
MW439.42 g/mol
LogP2.86
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile

1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135649406) 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-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135649406
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccccc2C(F)(F)F)c(O)n(C2CCS(=O)(=O)C2)c(=O)c1C#N
InChIInChI=1S/C19H16F3N3O4S/c1-11-13(8-23)17(26)25(12-6-7-30(28,29)10-12)18(27)14(11)9-24-16-5-3-2-4-15(16)19(20,21)22/h2-5,9,12,27H,6-7,10H2,1H3/b24-9+
InChIKeyJQFXIAHUCFIMQN-PGGKNCGUSA-N
XLogP2.86
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-piperidin-1-ylmethanone
CID 158152152
N-cyclohexyl-3-hydroxy-N-methyl-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophene-4-carboxamide
CID 160924154
[3-hydroxy-5-[2-(trifluoromethyl)phenyl]imino-2H-thiophen-4-yl]-pyrrolidin-1-ylmethanone
CID 162198807
(5Z)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-{[(4-fluorophenyl)amino]methylidene}-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649381
(5Z)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649382
(5Z)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-{[(2-fluorophenyl)amino]methylidene}-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649385
(5Z)-5-{[(3,4-difluorophenyl)amino]methylidene}-1-(1,1-dioxidotetrahydrothiophen-3-yl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydropyridine-3-carbonitrile
CID 135649404
1-Ethyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668554
6-Hydroxy-4-methyl-2-oxo-1-propyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668555
1-Butyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668556
6-Hydroxy-4-methyl-2-oxo-1-pentyl-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668557
1-Hexyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668558

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135649406) is 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(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-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2ccccc2C(F)(F)F)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-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is JQFXIAHUCFIMQN-PGGKNCGUSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-11-13(8-23)17(26)25(12-6-7-30(28,29)10-12)18(27)14(11)9-24-16-5-3-2-4-15(16)19(20,21)22/h2-5,9,12,27H,6-7,10H2,1H3/b24-9+.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
1-(1,1-dioxothiolan-3-yl)-6-hydroxy-4-methyl-2-oxo-5-[[2-(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-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135649406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).