(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C29H24N2O4S — CID 108715010

About (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715010) has the molecular formula C29H24N2O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715010
• Molecular Formula: C29H24N2O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.15
• IUPAC Name: (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCO5)C3c3cccc(C)c3)sc2c1
• InChI: InChI=1S/C29H24N2O4S/c1-3-17-7-9-21-23(14-17)36-29(30-21)31-25(19-6-4-5-16(2)13-19)24(27(33)28(31)34)26(32)20-8-10-22-18(15-20)11-12-35-22/h4-10,13-15,25,32H,3,11-12H2,1-2H3/b26-24+
• InChIKey: GYKZRMCJJGQRBB-SHHOIMCASA-N
• XLogP: 5.73
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	5.73
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-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715010) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CCO5)C3c3cccc(C)c3)sc2c1.

What is the InChIKey of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is GYKZRMCJJGQRBB-SHHOIMCASA-N. The full InChI is InChI=1S/C29H24N2O4S/c1-3-17-7-9-21-23(14-17)36-29(30-21)31-25(19-6-4-5-16(2)13-19)24(27(33)28(31)34)26(32)20-8-10-22-18(15-20)11-12-35-22/h4-10,13-15,25,32H,3,11-12H2,1-2H3/b26-24+.

What are the key properties of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.59 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).