2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

C32H36N2O4S — CID 126281713

About 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126281713) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126281713
• Molecular Formula: C32H36N2O4S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O
• InChI: InChI=1S/C32H36N2O4S/c1-4-38-27-9-8-25(32-15-21-10-22(16-32)12-23(11-21)17-32)13-24(27)14-28-30(36)34(31(37)39-28)18-29(35)33-26-7-5-6-19(2)20(26)3/h5-9,13-14,21-23H,4,10-12,15-18H2,1-3H3,(H,33,35)/b28-14+
• InChIKey: VRCLUDNQVGKGCA-CCVNUDIWSA-N
• XLogP: 6.84
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
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]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126281713) is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O.

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

The InChIKey is VRCLUDNQVGKGCA-CCVNUDIWSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-4-38-27-9-8-25(32-15-21-10-22(16-32)12-23(11-21)17-32)13-24(27)14-28-30(36)34(31(37)39-28)18-29(35)33-26-7-5-6-19(2)20(26)3/h5-9,13-14,21-23H,4,10-12,15-18H2,1-3H3,(H,33,35)/b28-14+.

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 544.72 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 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]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126281713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).