(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile

C8H8N2O2S — CID 55221144

IUPAC(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCC(=O)CN1C(=O)CS/C1=C\C#N
InChIInChI=1S/C8H8N2O2S/c1-6(11)4-10-7(12)5-13-8(10)2-3-9/h2H,4-5H2,1H3/b8-2-
InChIKeyXDBLIYRLSJCHKO-WAPJZHGLSA-N
MW196.23 g/mol
LogP0.52
Rot. Bonds2

About (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile

(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 55221144) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID55221144
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCC(=O)CN1C(=O)CS/C1=C\C#N
InChIInChI=1S/C8H8N2O2S/c1-6(11)4-10-7(12)5-13-8(10)2-3-9/h2H,4-5H2,1H3/b8-2-
InChIKeyXDBLIYRLSJCHKO-WAPJZHGLSA-N
XLogP0.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 2354681
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 7986332
4-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-methylbut-2-enoic acid
CID 76975008
3,3-dimethyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 65301965
N-cyclopropyl-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7668045
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(propylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667813
N-(1-adamantyl)-2-[(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 7667991
4-[[2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 4878698
2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
CID 87421132
4-[[(2Z)-2-[2-(3,5-dimethylphenyl)-2-oxoethylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 6532797
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667840
1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692341

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile (CID 55221144) is (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile is CC(=O)CN1C(=O)CS/C1=C\C#N.
What is the InChIKey of (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is XDBLIYRLSJCHKO-WAPJZHGLSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-6(11)4-10-7(12)5-13-8(10)2-3-9/h2H,4-5H2,1H3/b8-2-.
What are the key properties of (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile?
(2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 196.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-oxo-3-(2-oxopropyl)-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 55221144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).