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

C15H14N2O2S — CID 16682515

IUPAC(2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2C)S1
InChIInChI=1S/C15H14N2O2S/c1-9-5-3-4-6-11(9)7-13-14(19)17-15(20-13)12(8-16)10(2)18/h3-6,13H,7H2,1-2H3,(H,17,19)/b15-12+
InChIKeyPSOITZFJSOZALM-NTCAYCPXSA-N
MW286.36 g/mol
LogP2.09
Rot. Bonds3

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

(2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile (PubChem CID 16682515) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
PubChem CID16682515
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2C)S1
InChIInChI=1S/C15H14N2O2S/c1-9-5-3-4-6-11(9)7-13-14(19)17-15(20-13)12(8-16)10(2)18/h3-6,13H,7H2,1-2H3,(H,17,19)/b15-12+
InChIKeyPSOITZFJSOZALM-NTCAYCPXSA-N
XLogP2.09
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.09
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-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile (CID 16682515) is (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2C)S1.
What is the InChIKey of (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
The InChIKey is PSOITZFJSOZALM-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-5-3-4-6-11(9)7-13-14(19)17-15(20-13)12(8-16)10(2)18/h3-6,13H,7H2,1-2H3,(H,17,19)/b15-12+.
What are the key properties of (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile?
(2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile has a molecular weight of 286.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxobutanenitrile is sourced from PubChem (CID 16682515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).