(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H20N2O3S2 — CID 108722582

About (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722582) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108722582
• Molecular Formula: C25H20N2O3S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.09
• IUPAC Name: (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CC(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3cccs3)sc2c1
• InChI: InChI=1S/C25H20N2O3S2/c1-14(2)16-10-11-17-19(13-16)32-25(26-17)27-21(18-9-6-12-31-18)20(23(29)24(27)30)22(28)15-7-4-3-5-8-15/h3-14,21,28H,1-2H3/b22-20+
• InChIKey: FKCLPINIKXAIQA-LSDHQDQOSA-N
• XLogP: 6.11
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722582) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CC(C)c1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3cccs3)sc2c1.

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

The InChIKey is FKCLPINIKXAIQA-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c1-14(2)16-10-11-17-19(13-16)32-25(26-17)27-21(18-9-6-12-31-18)20(23(29)24(27)30)22(28)15-7-4-3-5-8-15/h3-14,21,28H,1-2H3/b22-20+.

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

(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 460.58 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).