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

C25H18N4O9S — CID 126275948

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

2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 126275948) has the molecular formula C25H18N4O9S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 126275948
• Molecular Formula: C25H18N4O9S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.08
• IUPAC Name: 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O
• InChI: InChI=1S/C25H18N4O9S/c1-37-20-8-3-2-7-18(20)26-23(30)14-27-24(31)22(39-25(27)32)12-15-5-4-6-17(11-15)38-21-10-9-16(28(33)34)13-19(21)29(35)36/h2-13H,14H2,1H3,(H,26,30)/b22-12+
• InChIKey: DQTFMSFUWLSFIL-WSDLNYQXSA-N
• XLogP: 4.98
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.98
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-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 126275948) is 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O.

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

The InChIKey is DQTFMSFUWLSFIL-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18N4O9S/c1-37-20-8-3-2-7-18(20)26-23(30)14-27-24(31)22(39-25(27)32)12-15-5-4-6-17(11-15)38-21-10-9-16(28(33)34)13-19(21)29(35)36/h2-13H,14H2,1H3,(H,26,30)/b22-12+.

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

2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 550.51 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 126275948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).