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

C25H17N3O5S — CID 108590463

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

(4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590463) has the molecular formula C25H17N3O5S and a molecular weight of 471.49 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590463
• Molecular Formula: C25H17N3O5S
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.09
• IUPAC Name: (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccccc3s2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H17N3O5S/c29-22(14-8-9-17-18(13-14)33-12-11-32-17)20-21(16-6-3-4-10-26-16)28(24(31)23(20)30)25-27-15-5-1-2-7-19(15)34-25/h1-10,13,21,29H,11-12H2/b22-20+
• InChIKey: NTMQXEULTWZYMM-LSDHQDQOSA-N
• XLogP: 4.09
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590463) is (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3s2)C(c2ccccn2)/C1=C(\O)c1ccc2c(c1)OCCO2.

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

The InChIKey is NTMQXEULTWZYMM-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17N3O5S/c29-22(14-8-9-17-18(13-14)33-12-11-32-17)20-21(16-6-3-4-10-26-16)28(24(31)23(20)30)25-27-15-5-1-2-7-19(15)34-25/h1-10,13,21,29H,11-12H2/b22-20+.

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

(4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 471.49 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).