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

C30H30BrClN2O4S — CID 126199325

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

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)acetamide (PubChem CID 126199325) has the molecular formula C30H30BrClN2O4S and a molecular weight of 630.00 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-bromo-3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)acetamide
• PubChem CID: 126199325
• Molecular Formula: C30H30BrClN2O4S
• Molecular Weight: 630.00 g/mol
• Exact Mass: 628.08
• IUPAC Name: 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)acetamide
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Br)c(Cl)c2)C1=O
• InChI: InChI=1S/C30H30BrClN2O4S/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)33-22-4-5-23(31)24(32)12-22/h3-6,10-12,17-19H,2,7-9,13-16H2,1H3,(H,33,35)/b26-11+
• InChIKey: BPOITALVSCGSGC-KBKYJPHKSA-N
• XLogP: 7.64
• 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	630.00
LogP ≤ 5	7.64
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-bromo-3-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)acetamide (CID 126199325) is 2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)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-bromo-3-chlorophenyl)acetamide?

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

The InChIKey is BPOITALVSCGSGC-KBKYJPHKSA-N. The full InChI is InChI=1S/C30H30BrClN2O4S/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)33-22-4-5-23(31)24(32)12-22/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-(4-bromo-3-chlorophenyl)acetamide?

2-[(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-bromo-3-chlorophenyl)acetamide has a molecular weight of 630.00 g/mol, XLogP of 7.64, 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-bromo-3-chlorophenyl)acetamide is sourced from PubChem (CID 126199325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).