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

C17H13N3O6S — CID 21231482

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

N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 21231482) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 21231482
• Molecular Formula: C17H13N3O6S
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.05
• IUPAC Name: N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1
• InChI: InChI=1S/C17H13N3O6S/c1-10-2-4-11(5-3-10)18-14(21)9-19-16(22)13(27-17(19)23)8-12-6-7-15(26-12)20(24)25/h2-8H,9H2,1H3,(H,18,21)/b13-8+
• InChIKey: YQBVSDOHBCEXAF-MDWZMJQESA-N
• XLogP: 3.17
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	3.17
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-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 21231482) is N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])o3)C2=O)cc1.

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

The InChIKey is YQBVSDOHBCEXAF-MDWZMJQESA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-10-2-4-11(5-3-10)18-14(21)9-19-16(22)13(27-17(19)23)8-12-6-7-15(26-12)20(24)25/h2-8H,9H2,1H3,(H,18,21)/b13-8+.

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

N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 387.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[(5E)-5-[(5-nitrofuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 21231482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).