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

C21H11ClN4OS — CID 8652798

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

2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8652798) has the molecular formula C21H11ClN4OS and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 8652798
• Molecular Formula: C21H11ClN4OS
• Molecular Weight: 402.87 g/mol
• Exact Mass: 402.03
• IUPAC Name: 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: Cc1c(Cl)cccc1-n1c(=C(C#N)C#N)s/c(=C/c2ccc(C#N)cc2)c1=O
• InChI: InChI=1S/C21H11ClN4OS/c1-13-17(22)3-2-4-18(13)26-20(27)19(28-21(26)16(11-24)12-25)9-14-5-7-15(10-23)8-6-14/h2-9H,1H3/b19-9+
• InChIKey: ISNYRBDCNMRHFL-DJKKODMXSA-N
• XLogP: 2.76
• TPSA: 93.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.87
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8652798) is 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1c(Cl)cccc1-n1c(=C(C#N)C#N)s/c(=C/c2ccc(C#N)cc2)c1=O.

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

The InChIKey is ISNYRBDCNMRHFL-DJKKODMXSA-N. The full InChI is InChI=1S/C21H11ClN4OS/c1-13-17(22)3-2-4-18(13)26-20(27)19(28-21(26)16(11-24)12-25)9-14-5-7-15(10-23)8-6-14/h2-9H,1H3/b19-9+.

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

2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 402.87 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-3-(3-chloro-2-methylphenyl)-5-[(4-cyanophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8652798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).