2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C30H30N2O3S — CID 126281904

About 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126281904) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126281904
• Molecular Formula: C30H30N2O3S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O
• InChI: InChI=1S/C30H30N2O3S/c1-2-35-26-8-7-25(30-14-19-9-20(15-30)11-21(10-19)16-30)12-24(26)13-27-28(33)32(29(34)36-27)18-23-6-4-3-5-22(23)17-31/h3-8,12-13,19-21H,2,9-11,14-16,18H2,1H3/b27-13+
• InChIKey: WJPWWRLMOXNHLE-UVHMKAGCSA-N
• XLogP: 6.66
• TPSA: 70.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	6.66
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-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126281904) is 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O.

What is the InChIKey of 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is WJPWWRLMOXNHLE-UVHMKAGCSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-2-35-26-8-7-25(30-14-19-9-20(15-30)11-21(10-19)16-30)12-24(26)13-27-28(33)32(29(34)36-27)18-23-6-4-3-5-22(23)17-31/h3-8,12-13,19-21H,2,9-11,14-16,18H2,1H3/b27-13+.

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

2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 498.65 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126281904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).