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

C24H17FN4O7S — CID 126181399

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

N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126181399) has the molecular formula C24H17FN4O7S and a molecular weight of 524.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126181399
• Molecular Formula: C24H17FN4O7S
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.08
• IUPAC Name: N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C24H17FN4O7S/c1-35-19-10-14(2-8-18(19)36-22-9-7-17(12-26-22)29(33)34)11-20-23(31)28(24(32)37-20)13-21(30)27-16-5-3-15(25)4-6-16/h2-12H,13H2,1H3,(H,27,30)/b20-11+
• InChIKey: QFYOPQPNWAWIJF-RGVLZGJSSA-N
• XLogP: 4.60
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126181399) is N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

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

The InChIKey is QFYOPQPNWAWIJF-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H17FN4O7S/c1-35-19-10-14(2-8-18(19)36-22-9-7-17(12-26-22)29(33)34)11-20-23(31)28(24(32)37-20)13-21(30)27-16-5-3-15(25)4-6-16/h2-12H,13H2,1H3,(H,27,30)/b20-11+.

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

N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 524.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[(5E)-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126181399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).