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

C25H16Cl2FN3O4S — CID 108724568

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724568) has the molecular formula C25H16Cl2FN3O4S and a molecular weight of 544.39 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724568
• Molecular Formula: C25H16Cl2FN3O4S
• Molecular Weight: 544.39 g/mol
• Exact Mass: 543.02
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2cccnc2)c1
• InChI: InChI=1S/C25H16Cl2FN3O4S/c1-2-35-13-5-6-15(26)14(8-13)22(32)20-21(12-4-3-7-29-11-12)31(24(34)23(20)33)25-30-18-9-16(27)17(28)10-19(18)36-25/h3-11,21,32H,2H2,1H3/b22-20+
• InChIKey: RDDXBYNGXXKMLK-LSDHQDQOSA-N
• XLogP: 6.16
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724568) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(F)cc4s3)C2c2cccnc2)c1.

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

The InChIKey is RDDXBYNGXXKMLK-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O4S/c1-2-35-13-5-6-15(26)14(8-13)22(32)20-21(12-4-3-7-29-11-12)31(24(34)23(20)33)25-30-18-9-16(27)17(28)10-19(18)36-25/h3-11,21,32H,2H2,1H3/b22-20+.

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 544.39 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).