1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C24H13F3N2O3S — CID 3455123

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 3455123) has the molecular formula C24H13F3N2O3S and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 3455123
• Molecular Formula: C24H13F3N2O3S
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.06
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccccc2F)C1=C(O)c1ccc(F)cc1
• InChI: InChI=1S/C24H13F3N2O3S/c25-13-7-5-12(6-8-13)21(30)19-20(15-3-1-2-4-16(15)27)29(23(32)22(19)31)24-28-17-10-9-14(26)11-18(17)33-24/h1-11,20,30H
• InChIKey: DXYHZMKXNWWEBT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 3455123) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccccc2F)C1=C(O)c1ccc(F)cc1.

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

The InChIKey is DXYHZMKXNWWEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2O3S/c25-13-7-5-12(6-8-13)21(30)19-20(15-3-1-2-4-16(15)27)29(23(32)22(19)31)24-28-17-10-9-14(26)11-18(17)33-24/h1-11,20,30H.

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 466.44 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3455123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).