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

C24H18N2O5S — CID 3408068

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

4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 3408068) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3408068
• Molecular Formula: C24H18N2O5S
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.09
• IUPAC Name: 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccc(C)o3)sc2c1
• InChI: InChI=1S/C24H18N2O5S/c1-13-8-11-17(31-13)20-19(21(27)14-6-4-3-5-7-14)22(28)23(29)26(20)24-25-16-10-9-15(30-2)12-18(16)32-24/h3-12,20,27H,1-2H3
• InChIKey: DYLYXSYLIYQADN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.83
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 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 3408068) is 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccc(C)o3)sc2c1.

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

The InChIKey is DYLYXSYLIYQADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-13-8-11-17(31-13)20-19(21(27)14-6-4-3-5-7-14)22(28)23(29)26(20)24-25-16-10-9-15(30-2)12-18(16)32-24/h3-12,20,27H,1-2H3.

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

4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 446.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3408068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).