2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C26H20N4O8S — CID 126188324

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

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126188324) has the molecular formula C26H20N4O8S and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126188324
• Molecular Formula: C26H20N4O8S
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.10
• IUPAC Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
• SMILES: CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C26H20N4O8S/c1-2-16-3-7-18(8-4-16)27-24(31)15-28-25(32)23(39-26(28)33)13-17-5-10-20(11-6-17)38-22-12-9-19(29(34)35)14-21(22)30(36)37/h3-14H,2,15H2,1H3,(H,27,31)/b23-13+
• InChIKey: IFERSNMWPPIUKO-YDZHTSKRSA-N
• XLogP: 5.53
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	5.53
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 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126188324) is 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C2=O)cc1.

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

The InChIKey is IFERSNMWPPIUKO-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H20N4O8S/c1-2-16-3-7-18(8-4-16)27-24(31)15-28-25(32)23(39-26(28)33)13-17-5-10-20(11-6-17)38-22-12-9-19(29(34)35)14-21(22)30(36)37/h3-14H,2,15H2,1H3,(H,27,31)/b23-13+.

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

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 548.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126188324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).