N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C20H17N3O6S — CID 124666053

About N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 124666053) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 124666053
• Molecular Formula: C20H17N3O6S
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.08
• IUPAC Name: N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C20H17N3O6S/c1-2-29-16-8-6-14(7-9-16)21-18(24)12-22-19(25)17(30-20(22)26)11-13-4-3-5-15(10-13)23(27)28/h3-11H,2,12H2,1H3,(H,21,24)/b17-11+
• InChIKey: UCZFYGAHNZUSPF-GZTJUZNOSA-N
• XLogP: 3.67
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	3.67
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': '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-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 124666053) is N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1.

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

The InChIKey is UCZFYGAHNZUSPF-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-2-29-16-8-6-14(7-9-16)21-18(24)12-22-19(25)17(30-20(22)26)11-13-4-3-5-15(10-13)23(27)28/h3-11H,2,12H2,1H3,(H,21,24)/b17-11+.

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

N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 124666053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).