2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C25H21Cl2N3O2S — CID 4039007

About 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 4039007) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• PubChem CID: 4039007
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
• SMILES: Cc1ccc(-n2c(=C(C#N)C(=O)N3CCCC3)sc(=Cc3ccc(Cl)cc3Cl)c2=O)c(C)c1
• InChI: InChI=1S/C25H21Cl2N3O2S/c1-15-5-8-21(16(2)11-15)30-24(32)22(12-17-6-7-18(26)13-20(17)27)33-25(30)19(14-28)23(31)29-9-3-4-10-29/h5-8,11-13H,3-4,9-10H2,1-2H3
• InChIKey: RHQLKNCJFLVXNZ-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The IUPAC name of 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 4039007) is 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

What is the SMILES notation for 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The canonical SMILES for 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1ccc(-n2c(=C(C#N)C(=O)N3CCCC3)sc(=Cc3ccc(Cl)cc3Cl)c2=O)c(C)c1.

What is the InChIKey of 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

The InChIKey is RHQLKNCJFLVXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-15-5-8-21(16(2)11-15)30-24(32)22(12-17-6-7-18(26)13-20(17)27)33-25(30)19(14-28)23(31)29-9-3-4-10-29/h5-8,11-13H,3-4,9-10H2,1-2H3.

What are the key properties of 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?

2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 498.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 4039007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).