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

C30H30F2N2O4S — CID 126279812

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 126279812) has the molecular formula C30H30F2N2O4S and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 126279812
• Molecular Formula: C30H30F2N2O4S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O
• InChI: InChI=1S/C30H30F2N2O4S/c1-2-38-25-6-3-21(30-13-17-7-18(14-30)9-19(8-17)15-30)10-20(25)11-26-28(36)34(29(37)39-26)16-27(35)33-24-5-4-22(31)12-23(24)32/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3,(H,33,35)/b26-11+
• InChIKey: KMSYXMKVNHXOGA-KBKYJPHKSA-N
• XLogP: 6.51
• 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	552.64
LogP ≤ 5	6.51
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-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide (CID 126279812) is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)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-(2,4-difluorophenyl)acetamide?

The InChIKey is KMSYXMKVNHXOGA-KBKYJPHKSA-N. The full InChI is InChI=1S/C30H30F2N2O4S/c1-2-38-25-6-3-21(30-13-17-7-18(14-30)9-19(8-17)15-30)10-20(25)11-26-28(36)34(29(37)39-26)16-27(35)33-24-5-4-22(31)12-23(24)32/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3,(H,33,35)/b26-11+.

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 552.64 g/mol, XLogP of 6.51, 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-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 126279812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).