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

C30H32N2O4S — CID 126281531

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

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 126281531) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 126281531
• Molecular Formula: C30H32N2O4S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O
• InChI: InChI=1S/C30H32N2O4S/c1-18-4-3-5-24(8-18)31-27(33)17-32-28(34)26(37-29(32)35)13-22-12-23(6-7-25(22)36-2)30-14-19-9-20(15-30)11-21(10-19)16-30/h3-8,12-13,19-21H,9-11,14-17H2,1-2H3,(H,31,33)/b26-13+
• InChIKey: IWMXTNUNEIAJMK-LGJNPRDNSA-N
• XLogP: 6.15
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	6.15
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-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 126281531) is 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]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-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is COc1ccc(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-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is IWMXTNUNEIAJMK-LGJNPRDNSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-18-4-3-5-24(8-18)31-27(33)17-32-28(34)26(37-29(32)35)13-22-12-23(6-7-25(22)36-2)30-14-19-9-20(15-30)11-21(10-19)16-30/h3-8,12-13,19-21H,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-(3-methylphenyl)acetamide?

2-[(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 6.15, 6 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-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126281531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).