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

C26H19FN2O6S — CID 126164562

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126164562) has the molecular formula C26H19FN2O6S and a molecular weight of 506.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-[(4-fluorophenyl)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-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126164562
• Molecular Formula: C26H19FN2O6S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H19FN2O6S/c27-18-6-4-16(5-7-18)14-33-20-3-1-2-17(10-20)11-23-25(31)29(26(32)36-23)13-24(30)28-19-8-9-21-22(12-19)35-15-34-21/h1-12H,13-15H2,(H,28,30)/b23-11+
• InChIKey: OGLYWTACBQGJNK-FOKLQQMPSA-N
• XLogP: 4.81
• 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	506.51
LogP ≤ 5	4.81
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-[[3-[(4-fluorophenyl)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-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126164562) is N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-[(4-fluorophenyl)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-[[3-[(4-fluorophenyl)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-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccc2c(c1)OCO2.

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

The InChIKey is OGLYWTACBQGJNK-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H19FN2O6S/c27-18-6-4-16(5-7-18)14-33-20-3-1-2-17(10-20)11-23-25(31)29(26(32)36-23)13-24(30)28-19-8-9-21-22(12-19)35-15-34-21/h1-12H,13-15H2,(H,28,30)/b23-11+.

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

N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 506.51 g/mol, XLogP of 4.81, 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-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126164562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).