2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

C29H24N4O2S — CID 135521035

About 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile

2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 135521035) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• PubChem CID: 135521035
• Molecular Formula: C29H24N4O2S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
• SMILES: CCOc1ccc(/N=C2\NC(=O)C(=Cc3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1
• InChI: InChI=1S/C29H24N4O2S/c1-3-35-23-14-12-22(13-15-23)31-29-32-28(34)27(36-29)16-25-19(2)33(26-11-7-6-10-24(25)26)18-21-9-5-4-8-20(21)17-30/h4-16H,3,18H2,1-2H3,(H,31,32,34)
• InChIKey: JVWYYHXDAJCGPH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 79.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 135521035) is 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is CCOc1ccc(/N=C2\NC(=O)C(=Cc3c(C)n(Cc4ccccc4C#N)c4ccccc34)S2)cc1.

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

The InChIKey is JVWYYHXDAJCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-3-35-23-14-12-22(13-15-23)31-29-32-28(34)27(36-29)16-25-19(2)33(26-11-7-6-10-24(25)26)18-21-9-5-4-8-20(21)17-30/h4-16H,3,18H2,1-2H3,(H,31,32,34).

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

2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 492.60 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135521035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).