(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H17ClF2N2O5S — CID 108709222

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709222) has the molecular formula C26H17ClF2N2O5S and a molecular weight of 542.95 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709222
• Molecular Formula: C26H17ClF2N2O5S
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.05
• IUPAC Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)ccc1Cl
• InChI: InChI=1S/C26H17ClF2N2O5S/c1-2-36-19-9-13(5-8-15(19)27)23(33)21-22(12-3-6-14(32)7-4-12)31(25(35)24(21)34)26-30-18-10-16(28)17(29)11-20(18)37-26/h3-11,22,32-33H,2H2,1H3/b23-21+
• InChIKey: LBMZHSLPDROLOO-XTQSDGFTSA-N
• XLogP: 5.96
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
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 (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709222) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)ccc1Cl.

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

The InChIKey is LBMZHSLPDROLOO-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H17ClF2N2O5S/c1-2-36-19-9-13(5-8-15(19)27)23(33)21-22(12-3-6-14(32)7-4-12)31(25(35)24(21)34)26-30-18-10-16(28)17(29)11-20(18)37-26/h3-11,22,32-33H,2H2,1H3/b23-21+.

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.95 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).