2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile

C20H12ClN3O2S — CID 139593911

IUPAC2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1SC(CC(=O)c2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H12ClN3O2S/c21-15-8-6-13(7-9-15)17(25)10-18-19(26)24(16-4-2-1-3-5-16)20(27-18)14(11-22)12-23/h1-9,18H,10H2
InChIKeyRJQWHLZKAHTXGK-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.32
Rot. Bonds4

About 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 139593911) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID139593911
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1SC(CC(=O)c2ccc(Cl)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H12ClN3O2S/c21-15-8-6-13(7-9-15)17(25)10-18-19(26)24(16-4-2-1-3-5-16)20(27-18)14(11-22)12-23/h1-9,18H,10H2
InChIKeyRJQWHLZKAHTXGK-UHFFFAOYSA-N
XLogP4.32
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 139593911) is 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1SC(CC(=O)c2ccc(Cl)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is RJQWHLZKAHTXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c21-15-8-6-13(7-9-15)17(25)10-18-19(26)24(16-4-2-1-3-5-16)20(27-18)14(11-22)12-23/h1-9,18H,10H2.
What are the key properties of 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 393.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 139593911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).