1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C26H20N2O5S — CID 4711008

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4711008) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4711008
• Molecular Formula: C26H20N2O5S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.11
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(O)c3)sc2c1
• InChI: InChI=1S/C26H20N2O5S/c1-2-33-18-11-12-19-20(14-18)34-26(27-19)28-22(16-9-6-10-17(29)13-16)21(24(31)25(28)32)23(30)15-7-4-3-5-8-15/h3-14,22,29-30H,2H2,1H3
• InChIKey: MAMRQWLXPHJIFK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 4711008) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(O)c3)sc2c1.

What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MAMRQWLXPHJIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-2-33-18-11-12-19-20(14-18)34-26(27-19)28-22(16-9-6-10-17(29)13-16)21(24(31)25(28)32)23(30)15-7-4-3-5-8-15/h3-14,22,29-30H,2H2,1H3.

What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 472.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4711008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).