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

C24H21N3O2S — CID 3277564

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

2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 3277564) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
• PubChem CID: 3277564
• Molecular Formula: C24H21N3O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.14
• IUPAC Name: 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
• SMILES: Cc1c(C=C2SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N
• InChI: InChI=1S/C24H21N3O2S/c1-15(2)27-23(28)22(30-24(27)29)12-20-16(3)26(21-11-7-6-10-19(20)21)14-18-9-5-4-8-17(18)13-25/h4-12,15H,14H2,1-3H3
• InChIKey: LMYXACMLTLGJFZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	5.31
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-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 3277564) is 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(C=C2SC(=O)N(C(C)C)C2=O)c2ccccc2n1Cc1ccccc1C#N.

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

The InChIKey is LMYXACMLTLGJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-15(2)27-23(28)22(30-24(27)29)12-20-16(3)26(21-11-7-6-10-19(20)21)14-18-9-5-4-8-17(18)13-25/h4-12,15H,14H2,1-3H3.

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

2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 415.52 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 3277564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).