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

C31H34N2O4S — CID 126278016

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126278016) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126278016
• Molecular Formula: C31H34N2O4S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O
• InChI: InChI=1S/C31H34N2O4S/c1-3-37-26-8-7-24(31-15-20-10-21(16-31)12-22(11-20)17-31)13-23(26)14-27-29(35)33(30(36)38-27)18-28(34)32-25-6-4-5-19(2)9-25/h4-9,13-14,20-22H,3,10-12,15-18H2,1-2H3,(H,32,34)/b27-14+
• InChIKey: DDTFJVHFWHVFJJ-MZJWZYIUSA-N
• XLogP: 6.54
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.54
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-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126278016) is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)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-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)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-(3-methylphenyl)acetamide?

The InChIKey is DDTFJVHFWHVFJJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-3-37-26-8-7-24(31-15-20-10-21(16-31)12-22(11-20)17-31)13-23(26)14-27-29(35)33(30(36)38-27)18-28(34)32-25-6-4-5-19(2)9-25/h4-9,13-14,20-22H,3,10-12,15-18H2,1-2H3,(H,32,34)/b27-14+.

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 530.69 g/mol, XLogP of 6.54, 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 126278016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).