2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C22H16ClN3OS — CID 8652803

About 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8652803) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 8652803
• Molecular Formula: C22H16ClN3OS
• Molecular Weight: 405.91 g/mol
• Exact Mass: 405.07
• IUPAC Name: 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3C)c2=O)cc1
• InChI: InChI=1S/C22H16ClN3OS/c1-3-15-7-9-16(10-8-15)11-20-21(27)26(22(28-20)17(12-24)13-25)19-6-4-5-18(23)14(19)2/h4-11H,3H2,1-2H3/b20-11-
• InChIKey: IBFYDZPZSQZNMR-JAIQZWGSSA-N
• XLogP: 3.45
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8652803) is 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3C)c2=O)cc1.

What is the InChIKey of 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is IBFYDZPZSQZNMR-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-3-15-7-9-16(10-8-15)11-20-21(27)26(22(28-20)17(12-24)13-25)19-6-4-5-18(23)14(19)2/h4-11H,3H2,1-2H3/b20-11-.

What are the key properties of 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 405.91 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8652803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).