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

C26H22N2O6S — CID 126213479

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126213479) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126213479
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
• InChI: InChI=1S/C26H22N2O6S/c1-2-32-20-9-7-16-5-3-4-6-18(16)19(20)14-23-25(30)28(26(31)35-23)15-24(29)27-17-8-10-21-22(13-17)34-12-11-33-21/h3-10,13-14H,2,11-12,15H2,1H3,(H,27,29)/b23-14+
• InChIKey: VDDGUXNDIVGCET-OEAKJJBVSA-N
• XLogP: 4.68
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126213479) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O.

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

The InChIKey is VDDGUXNDIVGCET-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-2-32-20-9-7-16-5-3-4-6-18(16)19(20)14-23-25(30)28(26(31)35-23)15-24(29)27-17-8-10-21-22(13-17)34-12-11-33-21/h3-10,13-14H,2,11-12,15H2,1H3,(H,27,29)/b23-14+.

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126213479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).