4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C34H26N2O6S — CID 4917577

About 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4917577) has the molecular formula C34H26N2O6S and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4917577
• Molecular Formula: C34H26N2O6S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.15
• IUPAC Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)CC(C)O5)C3c3cccc(Oc4ccccc4)c3)sc2c1
• InChI: InChI=1S/C34H26N2O6S/c1-19-15-22-16-21(11-14-27(22)41-19)31(37)29-30(20-7-6-10-25(17-20)42-23-8-4-3-5-9-23)36(33(39)32(29)38)34-35-26-13-12-24(40-2)18-28(26)43-34/h3-14,16-19,30,37H,15H2,1-2H3
• InChIKey: JZJGRYSKRWGPNW-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 4917577) is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)CC(C)O5)C3c3cccc(Oc4ccccc4)c3)sc2c1.

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

The InChIKey is JZJGRYSKRWGPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O6S/c1-19-15-22-16-21(11-14-27(22)41-19)31(37)29-30(20-7-6-10-25(17-20)42-23-8-4-3-5-9-23)36(33(39)32(29)38)34-35-26-13-12-24(40-2)18-28(26)43-34/h3-14,16-19,30,37H,15H2,1-2H3.

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 590.66 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4917577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).