2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

C30H25N3O2S — CID 126145275

About 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 126145275) has the molecular formula C30H25N3O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• PubChem CID: 126145275
• Molecular Formula: C30H25N3O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.17
• IUPAC Name: 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• SMILES: Cc1c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N
• InChI: InChI=1S/C30H25N3O2S/c1-21-26(18-28-29(34)32(30(35)36-28)17-9-12-22-10-3-2-4-11-22)25-15-7-8-16-27(25)33(21)20-24-14-6-5-13-23(24)19-31/h2-8,10-11,13-16,18H,9,12,17,20H2,1H3/b28-18+
• InChIKey: KTSAFWRPUDOUND-MTDXEUNCSA-N
• XLogP: 6.54
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 126145275) is 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N.

What is the InChIKey of 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?

The InChIKey is KTSAFWRPUDOUND-MTDXEUNCSA-N. The full InChI is InChI=1S/C30H25N3O2S/c1-21-26(18-28-29(34)32(30(35)36-28)17-9-12-22-10-3-2-4-11-22)25-15-7-8-16-27(25)33(21)20-24-14-6-5-13-23(24)19-31/h2-8,10-11,13-16,18H,9,12,17,20H2,1H3/b28-18+.

What are the key properties of 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?

2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 491.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126145275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).