2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C13H9N3OS — CID 4158327

IUPAC2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccccc1N1C(=O)CSC1=C(C#N)C#N
InChIInChI=1S/C13H9N3OS/c1-9-4-2-3-5-11(9)16-12(17)8-18-13(16)10(6-14)7-15/h2-5H,8H2,1H3
InChIKeyJSJJZYVAUBHMLJ-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.33
Rot. Bonds1

About 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 4158327) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID4158327
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCc1ccccc1N1C(=O)CSC1=C(C#N)C#N
InChIInChI=1S/C13H9N3OS/c1-9-4-2-3-5-11(9)16-12(17)8-18-13(16)10(6-14)7-15/h2-5H,8H2,1H3
InChIKeyJSJJZYVAUBHMLJ-UHFFFAOYSA-N
XLogP2.33
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 4158327) is 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1ccccc1N1C(=O)CSC1=C(C#N)C#N.
What is the InChIKey of 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is JSJJZYVAUBHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c1-9-4-2-3-5-11(9)16-12(17)8-18-13(16)10(6-14)7-15/h2-5H,8H2,1H3.
What are the key properties of 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 255.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 4158327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).