1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H10F3N3OS — CID 59099018

IUPAC1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)n(/N=C/c2ccccc2)c1=O
InChIInChI=1S/C18H10F3N3OS/c19-18(20,21)14-9-15(16-7-4-8-26-16)24(17(25)13(14)10-22)23-11-12-5-2-1-3-6-12/h1-9,11H/b23-11+
InChIKeyCPMFTKCDUCNVHL-FOKLQQMPSA-N
MW373.36 g/mol
LogP4.35
Rot. Bonds3

About 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59099018) has the molecular formula C18H10F3N3OS and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59099018
Molecular FormulaC18H10F3N3OS
Molecular Weight373.36 g/mol
Exact Mass373.05
IUPAC Name1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)n(/N=C/c2ccccc2)c1=O
InChIInChI=1S/C18H10F3N3OS/c19-18(20,21)14-9-15(16-7-4-8-26-16)24(17(25)13(14)10-22)23-11-12-5-2-1-3-6-12/h1-9,11H/b23-11+
InChIKeyCPMFTKCDUCNVHL-FOKLQQMPSA-N
XLogP4.35
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59099018) is 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cccs2)n(/N=C/c2ccccc2)c1=O.
What is the InChIKey of 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CPMFTKCDUCNVHL-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H10F3N3OS/c19-18(20,21)14-9-15(16-7-4-8-26-16)24(17(25)13(14)10-22)23-11-12-5-2-1-3-6-12/h1-9,11H/b23-11+.
What are the key properties of 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 373.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).