2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C28H23BrN2O7S — CID 126202439

About 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126202439) has the molecular formula C28H23BrN2O7S and a molecular weight of 611.47 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126202439
• Molecular Formula: C28H23BrN2O7S
• Molecular Weight: 611.47 g/mol
• Exact Mass: 610.04
• IUPAC Name: 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C28H23BrN2O7S/c1-35-23-12-18(11-20(29)26(23)38-16-17-5-3-2-4-6-17)13-24-27(33)31(28(34)39-24)15-25(32)30-19-7-8-21-22(14-19)37-10-9-36-21/h2-8,11-14H,9-10,15-16H2,1H3,(H,30,32)/b24-13+
• InChIKey: UOFKLRCWVYLGPW-ZMOGYAJESA-N
• XLogP: 5.48
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126202439) is 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is UOFKLRCWVYLGPW-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H23BrN2O7S/c1-35-23-12-18(11-20(29)26(23)38-16-17-5-3-2-4-6-17)13-24-27(33)31(28(34)39-24)15-25(32)30-19-7-8-21-22(14-19)37-10-9-36-21/h2-8,11-14H,9-10,15-16H2,1H3,(H,30,32)/b24-13+.

What are the key properties of 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 611.47 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126202439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).