(4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H19N3O7S — CID 58285966

About (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 58285966) has the molecular formula C25H19N3O7S and a molecular weight of 505.51 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 58285966
• Molecular Formula: C25H19N3O7S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.09
• IUPAC Name: (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)oc4C)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C25H19N3O7S/c1-12-9-17(13(2)35-12)22(29)20-21(14-5-4-6-15(10-14)28(32)33)27(24(31)23(20)30)25-26-18-8-7-16(34-3)11-19(18)36-25/h4-11,21,29H,1-3H3/b22-20+
• InChIKey: JMKDGPLOWNNEPQ-LSDHQDQOSA-N
• XLogP: 5.05
• TPSA: 136.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 58285966) is (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)oc4C)C3c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is JMKDGPLOWNNEPQ-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19N3O7S/c1-12-9-17(13(2)35-12)22(29)20-21(14-5-4-6-15(10-14)28(32)33)27(24(31)23(20)30)25-26-18-8-7-16(34-3)11-19(18)36-25/h4-11,21,29H,1-3H3/b22-20+.

What are the key properties of (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 505.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58285966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).