(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C26H20FN3O4S — CID 108723382

About (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723382) has the molecular formula C26H20FN3O4S and a molecular weight of 489.53 g/mol. Its IUPAC name is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723382
• Molecular Formula: C26H20FN3O4S
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.12
• IUPAC Name: (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: COc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)c(C)c4)C3c3ccccn3)nc2cc1C
• InChI: InChI=1S/C26H20FN3O4S/c1-13-10-15(7-8-16(13)27)23(31)21-22(17-6-4-5-9-28-17)30(25(33)24(21)32)26-29-18-11-14(2)19(34-3)12-20(18)35-26/h4-12,22,31H,1-3H3/b23-21+
• InChIKey: BZXSSWPAFDFNMK-XTQSDGFTSA-N
• XLogP: 5.08
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723382) is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)c(C)c4)C3c3ccccn3)nc2cc1C.

What is the InChIKey of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is BZXSSWPAFDFNMK-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20FN3O4S/c1-13-10-15(7-8-16(13)27)23(31)21-22(17-6-4-5-9-28-17)30(25(33)24(21)32)26-29-18-11-14(2)19(34-3)12-20(18)35-26/h4-12,22,31H,1-3H3/b23-21+.

What are the key properties of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 489.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).