1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H18N4O6S — CID 3465392

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3465392) has the molecular formula C25H18N4O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 3465392
• Molecular Formula: C25H18N4O6S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C25H18N4O6S/c1-2-35-17-6-7-18-19(13-17)36-25(27-18)28-21(15-4-3-5-16(12-15)29(33)34)20(23(31)24(28)32)22(30)14-8-10-26-11-9-14/h3-13,21,30H,2H2,1H3
• InChIKey: RADOWHAIZKKAGP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.62
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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 3465392) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is RADOWHAIZKKAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O6S/c1-2-35-17-6-7-18-19(13-17)36-25(27-18)28-21(15-4-3-5-16(12-15)29(33)34)20(23(31)24(28)32)22(30)14-8-10-26-11-9-14/h3-13,21,30H,2H2,1H3.

What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 502.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3465392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).