2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C30H26N4OS — CID 6113295

About 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 6113295) has the molecular formula C30H26N4OS and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 6113295
• Molecular Formula: C30H26N4OS
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.18
• IUPAC Name: 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCN(Cc1ccccc1)c1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(C)cc3C)c2=O)cc1
• InChI: InChI=1S/C30H26N4OS/c1-4-33(20-24-8-6-5-7-9-24)26-13-11-23(12-14-26)17-28-29(35)34(30(36-28)25(18-31)19-32)27-15-10-21(2)16-22(27)3/h5-17H,4,20H2,1-3H3/b28-17-
• InChIKey: JYCKMVRODNXVIJ-QRQIAZFYSA-N
• XLogP: 4.57
• TPSA: 72.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 6113295) is 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCN(Cc1ccccc1)c1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(C)cc3C)c2=O)cc1.

What is the InChIKey of 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is JYCKMVRODNXVIJ-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H26N4OS/c1-4-33(20-24-8-6-5-7-9-24)26-13-11-23(12-14-26)17-28-29(35)34(30(36-28)25(18-31)19-32)27-15-10-21(2)16-22(27)3/h5-17H,4,20H2,1-3H3/b28-17-.

What are the key properties of 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 490.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 6113295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).