(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C24H14N4O7S — CID 108724944

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724944) has the molecular formula C24H14N4O7S and a molecular weight of 502.46 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724944
• Molecular Formula: C24H14N4O7S
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.06
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H14N4O7S/c29-21(12-3-6-16-17(8-12)35-11-34-16)19-20(13-2-1-7-25-10-13)27(23(31)22(19)30)24-26-15-5-4-14(28(32)33)9-18(15)36-24/h1-10,20,29H,11H2/b21-19+
• InChIKey: NZJUVCKPAGFWGE-XUTLUUPISA-N
• XLogP: 3.95
• TPSA: 144.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724944) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc2c(c1)OCO2.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is NZJUVCKPAGFWGE-XUTLUUPISA-N. The full InChI is InChI=1S/C24H14N4O7S/c29-21(12-3-6-16-17(8-12)35-11-34-16)19-20(13-2-1-7-25-10-13)27(23(31)22(19)30)24-26-15-5-4-14(28(32)33)9-18(15)36-24/h1-10,20,29H,11H2/b21-19+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 502.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).