4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

C28H19N3O3S — CID 126146384

About 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126146384) has the molecular formula C28H19N3O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126146384
• Molecular Formula: C28H19N3O3S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.11
• IUPAC Name: 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H19N3O3S/c29-15-19-10-12-20(13-11-19)16-30-17-22(23-8-4-5-9-24(23)30)14-26-27(33)31(28(34)35-26)18-25(32)21-6-2-1-3-7-21/h1-14,17H,16,18H2/b26-14-
• InChIKey: CUCRLOCSXSJHAO-WGARJPEWSA-N
• XLogP: 5.48
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 126146384) is 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccccc4)C3=O)c3ccccc32)cc1.

What is the InChIKey of 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?

The InChIKey is CUCRLOCSXSJHAO-WGARJPEWSA-N. The full InChI is InChI=1S/C28H19N3O3S/c29-15-19-10-12-20(13-11-19)16-30-17-22(23-8-4-5-9-24(23)30)14-26-27(33)31(28(34)35-26)18-25(32)21-6-2-1-3-7-21/h1-14,17H,16,18H2/b26-14-.

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

4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 477.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).