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

C26H20N4O9S — CID 126176809

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

2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126176809) has the molecular formula C26H20N4O9S and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126176809
• Molecular Formula: C26H20N4O9S
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.10
• IUPAC Name: 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H20N4O9S/c1-15-6-3-4-8-18(15)27-23(31)14-28-25(32)22(40-26(28)33)12-16-7-5-9-21(38-2)24(16)39-20-11-10-17(29(34)35)13-19(20)30(36)37/h3-13H,14H2,1-2H3,(H,27,31)/b22-12+
• InChIKey: WEPJBPHODZXVOI-WSDLNYQXSA-N
• XLogP: 5.29
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 126176809) is 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is WEPJBPHODZXVOI-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H20N4O9S/c1-15-6-3-4-8-18(15)27-23(31)14-28-25(32)22(40-26(28)33)12-16-7-5-9-21(38-2)24(16)39-20-11-10-17(29(34)35)13-19(20)30(36)37/h3-13H,14H2,1-2H3,(H,27,31)/b22-12+.

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

2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 564.53 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126176809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).