(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile

C14H12N2O2S — CID 661462

IUPAC(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C14H12N2O2S/c1-9(17)11(8-15)14-16-13(18)12(19-14)7-10-5-3-2-4-6-10/h2-6,12H,7H2,1H3,(H,16,18)/b14-11+
InChIKeyRMLYAKOYOPUMML-SDNWHVSQSA-N
MW272.33 g/mol
LogP1.78
Rot. Bonds3

About (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile

(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile (PubChem CID 661462) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile
PubChem CID661462
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C14H12N2O2S/c1-9(17)11(8-15)14-16-13(18)12(19-14)7-10-5-3-2-4-6-10/h2-6,12H,7H2,1H3,(H,16,18)/b14-11+
InChIKeyRMLYAKOYOPUMML-SDNWHVSQSA-N
XLogP1.78
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.78
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-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile (CID 661462) is (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile is CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1.
What is the InChIKey of (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile?
The InChIKey is RMLYAKOYOPUMML-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9(17)11(8-15)14-16-13(18)12(19-14)7-10-5-3-2-4-6-10/h2-6,12H,7H2,1H3,(H,16,18)/b14-11+.
What are the key properties of (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile?
(2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile has a molecular weight of 272.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-benzyl-4-oxo-1,3-thiazolidin-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 661462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).