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

C25H16FN3O5S — CID 6275170

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 6275170) has the molecular formula C25H16FN3O5S and a molecular weight of 489.48 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 6275170
• Molecular Formula: C25H16FN3O5S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.08
• IUPAC Name: (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H16FN3O5S/c26-15-2-3-16-19(12-15)35-25(28-16)29-21(13-5-7-27-8-6-13)20(23(31)24(29)32)22(30)14-1-4-17-18(11-14)34-10-9-33-17/h1-8,11-12,21,30H,9-10H2/b22-20+
• InChIKey: DVIWNLYITCEDPL-LSDHQDQOSA-N
• XLogP: 4.23
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	4.23
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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 6275170) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccncc2)/C1=C(\O)c1ccc2c(c1)OCCO2.

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

The InChIKey is DVIWNLYITCEDPL-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16FN3O5S/c26-15-2-3-16-19(12-15)35-25(28-16)29-21(13-5-7-27-8-6-13)20(23(31)24(29)32)22(30)14-1-4-17-18(11-14)34-10-9-33-17/h1-8,11-12,21,30H,9-10H2/b22-20+.

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 489.48 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6275170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).