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

C26H20F2N2O5S — CID 126276658

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

N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126276658) has the molecular formula C26H20F2N2O5S and a molecular weight of 510.52 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126276658
• Molecular Formula: C26H20F2N2O5S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-(2,4-difluorophenyl)-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)Nc3ccc(F)cc3F)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H20F2N2O5S/c1-34-22-11-17(7-10-21(22)35-15-16-5-3-2-4-6-16)12-23-25(32)30(26(33)36-23)14-24(31)29-20-9-8-18(27)13-19(20)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-12+
• InChIKey: GTEPTIYPNMXIFP-FSJBWODESA-N
• XLogP: 5.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126276658) is N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,4-difluorophenyl)-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)Nc3ccc(F)cc3F)C2=O)ccc1OCc1ccccc1.

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

The InChIKey is GTEPTIYPNMXIFP-FSJBWODESA-N. The full InChI is InChI=1S/C26H20F2N2O5S/c1-34-22-11-17(7-10-21(22)35-15-16-5-3-2-4-6-16)12-23-25(32)30(26(33)36-23)14-24(31)29-20-9-8-18(27)13-19(20)28/h2-13H,14-15H2,1H3,(H,29,31)/b23-12+.

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

N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 510.52 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126276658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).