(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C26H22N2O6S — CID 6275910

About (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 6275910) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6275910
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccc(C)o2)c1
• InChI: InChI=1S/C26H22N2O6S/c1-4-33-17-7-5-6-15(12-17)23(29)21-22(19-11-8-14(2)34-19)28(25(31)24(21)30)26-27-18-10-9-16(32-3)13-20(18)35-26/h5-13,22,29H,4H2,1-3H3/b23-21+
• InChIKey: GPXIIWYPXDGBJX-XTQSDGFTSA-N
• XLogP: 5.23
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.23
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-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 6275910) is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccc(C)o2)c1.

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

The InChIKey is GPXIIWYPXDGBJX-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-4-33-17-7-5-6-15(12-17)23(29)21-22(19-11-8-14(2)34-19)28(25(31)24(21)30)26-27-18-10-9-16(32-3)13-20(18)35-26/h5-13,22,29H,4H2,1-3H3/b23-21+.

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

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 490.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6275910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).