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

C25H20N4O6S — CID 126201639

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

N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126201639) has the molecular formula C25H20N4O6S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126201639
• Molecular Formula: C25H20N4O6S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1
• InChI: InChI=1S/C25H20N4O6S/c1-2-16-3-7-18(8-4-16)27-22(30)15-28-24(31)21(36-25(28)32)13-17-5-10-20(11-6-17)35-23-12-9-19(14-26-23)29(33)34/h3-14H,2,15H2,1H3,(H,27,30)/b21-13-
• InChIKey: IPJHACBEZXAGNF-BKUYFWCQSA-N
• XLogP: 5.02
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	5.02
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': '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-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126201639) is N-(4-ethylphenyl)-2-[(5Z)-5-[[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-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1.

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

The InChIKey is IPJHACBEZXAGNF-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20N4O6S/c1-2-16-3-7-18(8-4-16)27-22(30)15-28-24(31)21(36-25(28)32)13-17-5-10-20(11-6-17)35-23-12-9-19(14-26-23)29(33)34/h3-14H,2,15H2,1H3,(H,27,30)/b21-13-.

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

N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 504.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126201639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).