(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C23H11Cl3FN3O3S — CID 108723210

About (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723210) has the molecular formula C23H11Cl3FN3O3S and a molecular weight of 534.78 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723210
• Molecular Formula: C23H11Cl3FN3O3S
• Molecular Weight: 534.78 g/mol
• Exact Mass: 532.96
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccccn2)/C1=C(\O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H11Cl3FN3O3S/c24-11-5-4-10(7-12(11)25)20(31)18-19(15-3-1-2-6-28-15)30(22(33)21(18)32)23-29-16-8-13(26)14(27)9-17(16)34-23/h1-9,19,31H/b20-18+
• InChIKey: AXWXTALTRUNCRR-CZIZESTLSA-N
• XLogP: 6.42
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723210) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2ccccn2)/C1=C(\O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is AXWXTALTRUNCRR-CZIZESTLSA-N. The full InChI is InChI=1S/C23H11Cl3FN3O3S/c24-11-5-4-10(7-12(11)25)20(31)18-19(15-3-1-2-6-28-15)30(22(33)21(18)32)23-29-16-8-13(26)14(27)9-17(16)34-23/h1-9,19,31H/b20-18+.

What are the key properties of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 534.78 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).