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

C26H17ClF2N2O6S — CID 108709227

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709227) has the molecular formula C26H17ClF2N2O6S and a molecular weight of 558.95 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709227
• Molecular Formula: C26H17ClF2N2O6S
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.05
• IUPAC Name: (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)cc1Cl
• InChI: InChI=1S/C26H17ClF2N2O6S/c1-36-18-10-19(37-2)14(27)7-13(18)23(33)21-22(11-3-5-12(32)6-4-11)31(25(35)24(21)34)26-30-17-8-15(28)16(29)9-20(17)38-26/h3-10,22,32-33H,1-2H3/b23-21+
• InChIKey: KZAFBYCENUQEQN-XTQSDGFTSA-N
• XLogP: 5.58
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709227) is (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-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-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4s3)C2c2ccc(O)cc2)cc1Cl.

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

The InChIKey is KZAFBYCENUQEQN-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H17ClF2N2O6S/c1-36-18-10-19(37-2)14(27)7-13(18)23(33)21-22(11-3-5-12(32)6-4-11)31(25(35)24(21)34)26-30-17-8-15(28)16(29)9-20(17)38-26/h3-10,22,32-33H,1-2H3/b23-21+.

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.95 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).