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

C25H18N4O8S — CID 126163992

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

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126163992) has the molecular formula C25H18N4O8S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126163992
• Molecular Formula: C25H18N4O8S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.08
• IUPAC Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O
• InChI: InChI=1S/C25H18N4O8S/c1-15-4-2-3-5-19(15)26-23(30)14-27-24(31)22(38-25(27)32)12-16-6-9-18(10-7-16)37-21-11-8-17(28(33)34)13-20(21)29(35)36/h2-13H,14H2,1H3,(H,26,30)/b22-12+
• InChIKey: WIQMTMBZXJIMRB-WSDLNYQXSA-N
• XLogP: 5.28
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	5.28
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-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide (CID 126163992) is 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)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-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O.

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

The InChIKey is WIQMTMBZXJIMRB-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18N4O8S/c1-15-4-2-3-5-19(15)26-23(30)14-27-24(31)22(38-25(27)32)12-16-6-9-18(10-7-16)37-21-11-8-17(28(33)34)13-20(21)29(35)36/h2-13H,14H2,1H3,(H,26,30)/b22-12+.

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

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 534.51 g/mol, XLogP of 5.28, 8 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 126163992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).