4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile

C12H10N2O2S — CID 62025641

IUPAC4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C12H10N2O2S/c13-7-9-1-3-10(4-2-9)11(15)8-14-5-6-17-12(14)16/h1-4H,5-6,8H2
InChIKeyZAFLPZAJFLUUQT-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.91
Rot. Bonds3

About 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile

4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile (PubChem CID 62025641) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile
PubChem CID62025641
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCSC2=O)cc1
InChIInChI=1S/C12H10N2O2S/c13-7-9-1-3-10(4-2-9)11(15)8-14-5-6-17-12(14)16/h1-4H,5-6,8H2
InChIKeyZAFLPZAJFLUUQT-UHFFFAOYSA-N
XLogP1.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile (CID 62025641) is 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CN2CCSC2=O)cc1.
What is the InChIKey of 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile?
The InChIKey is ZAFLPZAJFLUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-7-9-1-3-10(4-2-9)11(15)8-14-5-6-17-12(14)16/h1-4H,5-6,8H2.
What are the key properties of 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile?
4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile has a molecular weight of 246.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile is sourced from PubChem (CID 62025641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).