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

C28H22BrN3O5S — CID 126111900

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

2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126111900) has the molecular formula C28H22BrN3O5S and a molecular weight of 592.47 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 126111900
• Molecular Formula: C28H22BrN3O5S
• Molecular Weight: 592.47 g/mol
• Exact Mass: 591.05
• IUPAC Name: 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccccc3C#N)C2=O)cc1
• InChI: InChI=1S/C28H22BrN3O5S/c1-2-36-23-10-8-22(9-11-23)31-26(33)16-32-27(34)25(38-28(32)35)14-20-13-21(29)7-12-24(20)37-17-19-6-4-3-5-18(19)15-30/h3-14H,2,16-17H2,1H3,(H,31,33)/b25-14+
• InChIKey: LEOGHEGRUUJWKG-AFUMVMLFSA-N
• XLogP: 5.97
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 126111900) is 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OCc3ccccc3C#N)C2=O)cc1.

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

The InChIKey is LEOGHEGRUUJWKG-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H22BrN3O5S/c1-2-36-23-10-8-22(9-11-23)31-26(33)16-32-27(34)25(38-28(32)35)14-20-13-21(29)7-12-24(20)37-17-19-6-4-3-5-18(19)15-30/h3-14H,2,16-17H2,1H3,(H,31,33)/b25-14+.

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

2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 592.47 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126111900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).