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

C26H20N2O5S2 — CID 6226043

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 6226043) has the molecular formula C26H20N2O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 6226043
• Molecular Formula: C26H20N2O5S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.08
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3cccs3)sc2c1
• InChI: InChI=1S/C26H20N2O5S2/c1-13-10-15-11-14(5-8-18(15)33-13)23(29)21-22(19-4-3-9-34-19)28(25(31)24(21)30)26-27-17-7-6-16(32-2)12-20(17)35-26/h3-9,11-13,22,29H,10H2,1-2H3/b23-21+
• InChIKey: JVMTWIZMZVBYIA-XTQSDGFTSA-N
• XLogP: 5.32
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.32
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 (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 6226043) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)CC(C)O5)C3c3cccs3)sc2c1.

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

The InChIKey is JVMTWIZMZVBYIA-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20N2O5S2/c1-13-10-15-11-14(5-8-18(15)33-13)23(29)21-22(19-4-3-9-34-19)28(25(31)24(21)30)26-27-17-7-6-16(32-2)12-20(17)35-26/h3-9,11-13,22,29H,10H2,1-2H3/b23-21+.

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 504.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6226043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).