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

C27H22N2O7S — CID 126171217

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126171217) has the molecular formula C27H22N2O7S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126171217
• Molecular Formula: C27H22N2O7S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H22N2O7S/c1-33-22-11-18(7-9-20(22)34-15-17-5-3-2-4-6-17)12-24-26(31)29(27(32)37-24)14-25(30)28-19-8-10-21-23(13-19)36-16-35-21/h2-13H,14-16H2,1H3,(H,28,30)/b24-12+
• InChIKey: PYZVTHGDRYWEAA-WYMPLXKRSA-N
• XLogP: 4.68
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.68
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 N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126171217) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)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-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1.

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

The InChIKey is PYZVTHGDRYWEAA-WYMPLXKRSA-N. The full InChI is InChI=1S/C27H22N2O7S/c1-33-22-11-18(7-9-20(22)34-15-17-5-3-2-4-6-17)12-24-26(31)29(27(32)37-24)14-25(30)28-19-8-10-21-23(13-19)36-16-35-21/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-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 518.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126171217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).