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

C30H32N2O5S — CID 126277720

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

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126277720) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126277720
• Molecular Formula: C30H32N2O5S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3OC)C2=O)cc1
• InChI: InChI=1S/C30H32N2O5S/c1-36-24-6-4-23(5-7-24)31-27(33)17-32-28(34)26(38-29(32)35)13-21-12-22(3-8-25(21)37-2)30-14-18-9-19(15-30)11-20(10-18)16-30/h3-8,12-13,18-20H,9-11,14-17H2,1-2H3,(H,31,33)/b26-13+
• InChIKey: KBKMTGIMLXKKEU-LGJNPRDNSA-N
• XLogP: 5.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126277720) is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3OC)C2=O)cc1.

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

The InChIKey is KBKMTGIMLXKKEU-LGJNPRDNSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-36-24-6-4-23(5-7-24)31-27(33)17-32-28(34)26(38-29(32)35)13-21-12-22(3-8-25(21)37-2)30-14-18-9-19(15-30)11-20(10-18)16-30/h3-8,12-13,18-20H,9-11,14-17H2,1-2H3,(H,31,33)/b26-13+.

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

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 532.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126277720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).