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

C27H18ClN3O2S — CID 126195362

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

2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 126195362) has the molecular formula C27H18ClN3O2S and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• PubChem CID: 126195362
• Molecular Formula: C27H18ClN3O2S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.08
• IUPAC Name: 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• SMILES: Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N
• InChI: InChI=1S/C27H18ClN3O2S/c1-17-23(14-25-26(32)31(27(33)34-25)21-12-10-20(28)11-13-21)22-8-4-5-9-24(22)30(17)16-19-7-3-2-6-18(19)15-29/h2-14H,16H2,1H3/b25-14+
• InChIKey: DBIWIQHDMRJBAM-AFUMVMLFSA-N
• XLogP: 6.76
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	6.76
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)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 126195362) is 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N.

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

The InChIKey is DBIWIQHDMRJBAM-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H18ClN3O2S/c1-17-23(14-25-26(32)31(27(33)34-25)21-12-10-20(28)11-13-21)22-8-4-5-9-24(22)30(17)16-19-7-3-2-6-18(19)15-29/h2-14H,16H2,1H3/b25-14+.

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

2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 483.98 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126195362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).