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

C10H8N2OS — CID 122207514

IUPAC4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CCSC2=O)cc1
InChIInChI=1S/C10H8N2OS/c11-7-8-1-3-9(4-2-8)12-5-6-14-10(12)13/h1-4H,5-6H2
InChIKeyOJBWXILDWNGEFV-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.23
Rot. Bonds1

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

4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile (PubChem CID 122207514) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile
PubChem CID122207514
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile
SMILESN#Cc1ccc(N2CCSC2=O)cc1
InChIInChI=1S/C10H8N2OS/c11-7-8-1-3-9(4-2-8)12-5-6-14-10(12)13/h1-4H,5-6H2
InChIKeyOJBWXILDWNGEFV-UHFFFAOYSA-N
XLogP2.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-1,3-thiazolidin-3-yl)benzonitrile?
The IUPAC name of 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile (CID 122207514) is 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile?
The canonical SMILES for 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile is N#Cc1ccc(N2CCSC2=O)cc1.
What is the InChIKey of 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile?
The InChIKey is OJBWXILDWNGEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-7-8-1-3-9(4-2-8)12-5-6-14-10(12)13/h1-4H,5-6H2.
What are the key properties of 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile?
4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3-thiazolidin-3-yl)benzonitrile is sourced from PubChem (CID 122207514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).