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

C21H14ClN3OS — CID 8652801

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

2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8652801) has the molecular formula C21H14ClN3OS and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 8652801
• Molecular Formula: C21H14ClN3OS
• Molecular Weight: 391.88 g/mol
• Exact Mass: 391.05
• IUPAC Name: 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3C)c2=O)c1
• InChI: InChI=1S/C21H14ClN3OS/c1-13-5-3-6-15(9-13)10-19-20(26)25(21(27-19)16(11-23)12-24)18-8-4-7-17(22)14(18)2/h3-10H,1-2H3/b19-10-
• InChIKey: ABBWPAAHUKKCHM-GRSHGNNSSA-N
• XLogP: 3.20
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.88
LogP ≤ 5	3.20
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-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8652801) is 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(-c3cccc(Cl)c3C)c2=O)c1.

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

The InChIKey is ABBWPAAHUKKCHM-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H14ClN3OS/c1-13-5-3-6-15(9-13)10-19-20(26)25(21(27-19)16(11-23)12-24)18-8-4-7-17(22)14(18)2/h3-10H,1-2H3/b19-10-.

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

2-[(5Z)-3-(3-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 391.88 g/mol, XLogP of 3.20, 2 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-[(3-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8652801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).