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

C26H22N4O3S — CID 108724750

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

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724750) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724750
• Molecular Formula: C26H22N4O3S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.14
• IUPAC Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3cccnc3)sc2c1
• InChI: InChI=1S/C26H22N4O3S/c1-26(2,3)17-6-7-18-19(13-17)34-25(29-18)30-21(16-5-4-10-28-14-16)20(23(32)24(30)33)22(31)15-8-11-27-12-9-15/h4-14,21,31H,1-3H3/b22-20+
• InChIKey: ILGIXHBMVFOXMZ-LSDHQDQOSA-N
• XLogP: 5.01
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	5.01
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)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724750) is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccncc4)C3c3cccnc3)sc2c1.

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

The InChIKey is ILGIXHBMVFOXMZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-26(2,3)17-6-7-18-19(13-17)34-25(29-18)30-21(16-5-4-10-28-14-16)20(23(32)24(30)33)22(31)15-8-11-27-12-9-15/h4-14,21,31H,1-3H3/b22-20+.

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

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 470.55 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).