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

C25H21N3O6S — CID 126360059

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

N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126360059) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126360059
• Molecular Formula: C25H21N3O6S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.12
• IUPAC Name: N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N3O6S/c1-14-7-9-18(20(11-14)28(32)33)21-10-8-17(34-21)12-22-24(30)27(25(31)35-22)13-23(29)26-19-6-4-5-15(2)16(19)3/h4-12H,13H2,1-3H3,(H,26,29)/b22-12+
• InChIKey: AAHAWTNWZMQNSK-WSDLNYQXSA-N
• XLogP: 5.46
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.46
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-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126360059) is N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4C)C3=O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is AAHAWTNWZMQNSK-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-14-7-9-18(20(11-14)28(32)33)21-10-8-17(34-21)12-22-24(30)27(25(31)35-22)13-23(29)26-19-6-4-5-15(2)16(19)3/h4-12H,13H2,1-3H3,(H,26,29)/b22-12+.

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

N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 491.53 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-2-[(5E)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126360059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).