2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C25H23ClN2O7S — CID 126213466

About 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126213466) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126213466
• Molecular Formula: C25H23ClN2O7S
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.09
• IUPAC Name: 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC
• InChI: InChI=1S/C25H23ClN2O7S/c1-3-7-35-23-17(26)10-15(11-20(23)32-4-2)12-21-24(30)28(25(31)36-21)14-22(29)27-16-5-6-18-19(13-16)34-9-8-33-18/h3,5-6,10-13H,1,4,7-9,14H2,2H3,(H,27,29)/b21-12+
• InChIKey: USFYVUDSWXGATQ-CIAFOILYSA-N
• XLogP: 4.75
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126213466) is 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC.

What is the InChIKey of 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is USFYVUDSWXGATQ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-3-7-35-23-17(26)10-15(11-20(23)32-4-2)12-21-24(30)28(25(31)36-21)14-22(29)27-16-5-6-18-19(13-16)34-9-8-33-18/h3,5-6,10-13H,1,4,7-9,14H2,2H3,(H,27,29)/b21-12+.

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

2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 530.99 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126213466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).