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

C26H18ClFN2O3S — CID 6124447

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 6124447) has the molecular formula C26H18ClFN2O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6124447
• Molecular Formula: C26H18ClFN2O3S
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.07
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccccc2F)c1
• InChI: InChI=1S/C26H18ClFN2O3S/c1-13-7-8-14(2)17(11-13)23(31)21-22(16-5-3-4-6-18(16)28)30(25(33)24(21)32)26-29-19-10-9-15(27)12-20(19)34-26/h3-12,22,31H,1-2H3/b23-21+
• InChIKey: IXFXOOROLCRBNK-XTQSDGFTSA-N
• XLogP: 6.33
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	6.33
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 (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 6124447) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2ccccc2F)c1.

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

The InChIKey is IXFXOOROLCRBNK-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H18ClFN2O3S/c1-13-7-8-14(2)17(11-13)23(31)21-22(16-5-3-4-6-18(16)28)30(25(33)24(21)32)26-29-19-10-9-15(27)12-20(19)34-26/h3-12,22,31H,1-2H3/b23-21+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 492.96 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6124447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).