(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile

C14H11FN2O2S — CID 6054547

IUPAC(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(F)cc2)S1
InChIInChI=1S/C14H11FN2O2S/c1-8(18)11(7-16)14-17-13(19)12(20-14)6-9-2-4-10(15)5-3-9/h2-5,12H,6H2,1H3,(H,17,19)/b14-11+
InChIKeyJRFCSAZJRVWQNW-SDNWHVSQSA-N
MW290.32 g/mol
LogP1.92
Rot. Bonds3

About (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile

(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile (PubChem CID 6054547) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
PubChem CID6054547
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(F)cc2)S1
InChIInChI=1S/C14H11FN2O2S/c1-8(18)11(7-16)14-17-13(19)12(20-14)6-9-2-4-10(15)5-3-9/h2-5,12H,6H2,1H3,(H,17,19)/b14-11+
InChIKeyJRFCSAZJRVWQNW-SDNWHVSQSA-N
XLogP1.92
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile (CID 6054547) is (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccc(F)cc2)S1.
What is the InChIKey of (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The InChIKey is JRFCSAZJRVWQNW-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c1-8(18)11(7-16)14-17-13(19)12(20-14)6-9-2-4-10(15)5-3-9/h2-5,12H,6H2,1H3,(H,17,19)/b14-11+.
What are the key properties of (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
(2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile has a molecular weight of 290.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile is sourced from PubChem (CID 6054547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).