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

C27H22N2O6S — CID 126157594

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126157594) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126157594
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1
• InChI: InChI=1S/C27H22N2O6S/c1-17-5-4-6-18(11-17)15-33-21-8-3-2-7-19(21)12-24-26(31)29(27(32)36-24)14-25(30)28-20-9-10-22-23(13-20)35-16-34-22/h2-13H,14-16H2,1H3,(H,28,30)/b24-12+
• InChIKey: AMYVNJRVVONHLI-WYMPLXKRSA-N
• XLogP: 4.98
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.98
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 N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126157594) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c1.

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

The InChIKey is AMYVNJRVVONHLI-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-17-5-4-6-18(11-17)15-33-21-8-3-2-7-19(21)12-24-26(31)29(27(32)36-24)14-25(30)28-20-9-10-22-23(13-20)35-16-34-22/h2-13H,14-16H2,1H3,(H,28,30)/b24-12+.

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 502.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126157594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).