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

C30H31BrN2O4S — CID 126188314

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (PubChem CID 126188314) has the molecular formula C30H31BrN2O4S and a molecular weight of 595.56 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 126188314
• Molecular Formula: C30H31BrN2O4S
• Molecular Weight: 595.56 g/mol
• Exact Mass: 594.12
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O
• InChI: InChI=1S/C30H31BrN2O4S/c1-2-37-25-8-3-22(30-14-18-9-19(15-30)11-20(10-18)16-30)12-21(25)13-26-28(35)33(29(36)38-26)17-27(34)32-24-6-4-23(31)5-7-24/h3-8,12-13,18-20H,2,9-11,14-17H2,1H3,(H,32,34)/b26-13+
• InChIKey: HUNAXTLUZGWGDY-LGJNPRDNSA-N
• XLogP: 6.99
• 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	595.56
LogP ≤ 5	6.99
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-(4-bromophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide (CID 126188314) is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)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-(4-bromophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)cc2)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-(4-bromophenyl)acetamide?

The InChIKey is HUNAXTLUZGWGDY-LGJNPRDNSA-N. The full InChI is InChI=1S/C30H31BrN2O4S/c1-2-37-25-8-3-22(30-14-18-9-19(15-30)11-20(10-18)16-30)12-21(25)13-26-28(35)33(29(36)38-26)17-27(34)32-24-6-4-23(31)5-7-24/h3-8,12-13,18-20H,2,9-11,14-17H2,1H3,(H,32,34)/b26-13+.

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 595.56 g/mol, XLogP of 6.99, 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-(4-bromophenyl)acetamide is sourced from PubChem (CID 126188314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).