2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile

C26H21N3O2S — CID 162639369

About 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile

2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 162639369) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
• PubChem CID: 162639369
• Molecular Formula: C26H21N3O2S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.14
• IUPAC Name: 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile
• SMILES: CN(C)c1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1
• InChI: InChI=1S/C26H21N3O2S/c1-28(2)22-13-9-18(10-14-22)15-24-25(30)29(26(31)32-24)17-19-7-11-20(12-8-19)23-6-4-3-5-21(23)16-27/h3-15H,17H2,1-2H3/b24-15-
• InChIKey: JEERTVJKCCALGP-IWIPYMOSSA-N
• XLogP: 5.53
• TPSA: 64.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile (CID 162639369) is 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is CN(C)c1ccc(/C=C2\SC(=O)N(Cc3ccc(-c4ccccc4C#N)cc3)C2=O)cc1.

What is the InChIKey of 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?

The InChIKey is JEERTVJKCCALGP-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-28(2)22-13-9-18(10-14-22)15-24-25(30)29(26(31)32-24)17-19-7-11-20(12-8-19)23-6-4-3-5-21(23)16-27/h3-15H,17H2,1-2H3/b24-15-.

What are the key properties of 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile?

2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 439.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 162639369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).