N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H19N3O6S — CID 126362994

About N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126362994) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126362994
• Molecular Formula: C24H19N3O6S
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.10
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1
• InChI: InChI=1S/C24H19N3O6S/c1-14-8-15(2)10-17(9-14)25-22(28)13-26-23(29)21(34-24(26)30)12-19-6-7-20(33-19)16-4-3-5-18(11-16)27(31)32/h3-12H,13H2,1-2H3,(H,25,28)/b21-12+
• InChIKey: KGLUIARXKUSCLU-CIAFOILYSA-N
• XLogP: 5.15
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126362994) is N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)c1.

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

The InChIKey is KGLUIARXKUSCLU-CIAFOILYSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-14-8-15(2)10-17(9-14)25-22(28)13-26-23(29)21(34-24(26)30)12-19-6-7-20(33-19)16-4-3-5-18(11-16)27(31)32/h3-12H,13H2,1-2H3,(H,25,28)/b21-12+.

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

N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 477.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126362994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).