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

C21H13Cl2N3OS — CID 2479579

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

2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 2479579) has the molecular formula C21H13Cl2N3OS and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 2479579
• Molecular Formula: C21H13Cl2N3OS
• Molecular Weight: 426.33 g/mol
• Exact Mass: 425.02
• IUPAC Name: 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)c(C)c1
• InChI: InChI=1S/C21H13Cl2N3OS/c1-12-3-6-18(13(2)7-12)26-20(27)19(28-21(26)15(10-24)11-25)9-14-4-5-16(22)17(23)8-14/h3-9H,1-2H3/b19-9+
• InChIKey: XZZLOUZMHLOWFR-DJKKODMXSA-N
• XLogP: 3.85
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.33
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 2479579) is 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3ccc(Cl)c(Cl)c3)c2=O)c(C)c1.

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

The InChIKey is XZZLOUZMHLOWFR-DJKKODMXSA-N. The full InChI is InChI=1S/C21H13Cl2N3OS/c1-12-3-6-18(13(2)7-12)26-20(27)19(28-21(26)15(10-24)11-25)9-14-4-5-16(22)17(23)8-14/h3-9H,1-2H3/b19-9+.

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

2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 426.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 2479579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).