(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H19ClFN3O4S — CID 108725254

About (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108725254) has the molecular formula C26H19ClFN3O4S and a molecular weight of 523.97 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 108725254
• Molecular Formula: C26H19ClFN3O4S
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.08
• IUPAC Name: (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C1c1ccncc1
• InChI: InChI=1S/C26H19ClFN3O4S/c1-12-8-13(2)24(35-3)15(9-12)22(32)20-21(14-4-6-29-7-5-14)31(25(34)23(20)33)26-30-18-10-16(27)17(28)11-19(18)36-26/h4-11,21,32H,1-3H3/b22-20+
• InChIKey: YRKUQMWGRLUKGS-LSDHQDQOSA-N
• XLogP: 5.74
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.74
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)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108725254) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C1c1ccncc1.

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

The InChIKey is YRKUQMWGRLUKGS-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H19ClFN3O4S/c1-12-8-13(2)24(35-3)15(9-12)22(32)20-21(14-4-6-29-7-5-14)31(25(34)23(20)33)26-30-18-10-16(27)17(28)11-19(18)36-26/h4-11,21,32H,1-3H3/b22-20+.

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 523.97 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).