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

C25H18BrClN2O4S — CID 126243956

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

2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126243956) has the molecular formula C25H18BrClN2O4S and a molecular weight of 557.85 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126243956
• Molecular Formula: C25H18BrClN2O4S
• Molecular Weight: 557.85 g/mol
• Exact Mass: 555.99
• IUPAC Name: 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H18BrClN2O4S/c26-18-12-17(10-11-21(18)33-15-16-6-2-1-3-7-16)13-22-24(31)29(25(32)34-22)14-23(30)28-20-9-5-4-8-19(20)27/h1-13H,14-15H2,(H,28,30)/b22-13+
• InChIKey: LPLCGTQVAMGCRE-LPYMAVHISA-N
• XLogP: 6.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	6.36
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-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126243956) is 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is LPLCGTQVAMGCRE-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18BrClN2O4S/c26-18-12-17(10-11-21(18)33-15-16-6-2-1-3-7-16)13-22-24(31)29(25(32)34-22)14-23(30)28-20-9-5-4-8-19(20)27/h1-13H,14-15H2,(H,28,30)/b22-13+.

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

2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 557.85 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).