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

C24H15FN4O8S — CID 126180385

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

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126180385) has the molecular formula C24H15FN4O8S and a molecular weight of 538.47 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-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126180385
• Molecular Formula: C24H15FN4O8S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.06
• IUPAC Name: 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H15FN4O8S/c25-15-3-5-16(6-4-15)26-22(30)13-27-23(31)21(38-24(27)32)11-14-1-8-18(9-2-14)37-20-10-7-17(28(33)34)12-19(20)29(35)36/h1-12H,13H2,(H,26,30)/b21-11+
• InChIKey: RYSVBKYVGWDNHU-SRZZPIQSSA-N
• XLogP: 5.11
• 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	538.47
LogP ≤ 5	5.11
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-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126180385) is 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)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-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O)Nc1ccc(F)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-fluorophenyl)acetamide?

The InChIKey is RYSVBKYVGWDNHU-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H15FN4O8S/c25-15-3-5-16(6-4-15)26-22(30)13-27-23(31)21(38-24(27)32)11-14-1-8-18(9-2-14)37-20-10-7-17(28(33)34)12-19(20)29(35)36/h1-12H,13H2,(H,26,30)/b21-11+.

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-fluorophenyl)acetamide?

2-[(5E)-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 538.47 g/mol, XLogP of 5.11, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126180385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).