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

C25H15F3N2O5S — CID 108709288

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108709288) has the molecular formula C25H15F3N2O5S and a molecular weight of 512.47 g/mol. Its IUPAC name is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108709288
• Molecular Formula: C25H15F3N2O5S
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.07
• IUPAC Name: (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1
• InChI: InChI=1S/C25H15F3N2O5S/c1-35-18-7-4-12(26)8-14(18)22(32)20-21(11-2-5-13(31)6-3-11)30(24(34)23(20)33)25-29-17-9-15(27)16(28)10-19(17)36-25/h2-10,21,31-32H,1H3/b22-20+
• InChIKey: ROLPKNYMJHCJMN-LSDHQDQOSA-N
• XLogP: 5.05
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	5.05
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)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108709288) is (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(F)c(F)cc3s2)C1c1ccc(O)cc1.

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

The InChIKey is ROLPKNYMJHCJMN-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H15F3N2O5S/c1-35-18-7-4-12(26)8-14(18)22(32)20-21(11-2-5-13(31)6-3-11)30(24(34)23(20)33)25-29-17-9-15(27)16(28)10-19(17)36-25/h2-10,21,31-32H,1H3/b22-20+.

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

(4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108709288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).