2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile

C5H4N2O2S — CID 87277907

IUPAC2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile
SMILESN#CCN1C(=O)CSC1=O
InChIInChI=1S/C5H4N2O2S/c6-1-2-7-4(8)3-10-5(7)9/h2-3H2
InChIKeyYYSURWPKPGJXQA-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.21
Rot. Bonds1

About 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile

2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile (PubChem CID 87277907) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile
PubChem CID87277907
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile
SMILESN#CCN1C(=O)CSC1=O
InChIInChI=1S/C5H4N2O2S/c6-1-2-7-4(8)3-10-5(7)9/h2-3H2
InChIKeyYYSURWPKPGJXQA-UHFFFAOYSA-N
XLogP0.21
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile?
The IUPAC name of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile (CID 87277907) is 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile?
The canonical SMILES for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile is N#CCN1C(=O)CSC1=O.
What is the InChIKey of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile?
The InChIKey is YYSURWPKPGJXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c6-1-2-7-4(8)3-10-5(7)9/h2-3H2.
What are the key properties of 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile?
2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile has a molecular weight of 156.17 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetonitrile is sourced from PubChem (CID 87277907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).