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

C23H12ClF2N3O3S — CID 108724599

IUPAC(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H12ClF2N3O3S/c24-14-8-16-17(9-15(14)26)33-23(28-16)29-19(12-2-1-7-27-10-12)18(21(31)22(29)32)20(30)11-3-5-13(25)6-4-11/h1-10,19,30H/b20-18+
InChIKeyYYFKBKAAZUBURP-CZIZESTLSA-N
MW483.88 g/mol
LogP5.25
Rot. Bonds3

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

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724599) has the molecular formula C23H12ClF2N3O3S and a molecular weight of 483.88 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108724599
Molecular FormulaC23H12ClF2N3O3S
Molecular Weight483.88 g/mol
Exact Mass483.03
IUPAC Name(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc(F)cc1
InChIInChI=1S/C23H12ClF2N3O3S/c24-14-8-16-17(9-15(14)26)33-23(28-16)29-19(12-2-1-7-27-10-12)18(21(31)22(29)32)20(30)11-3-5-13(25)6-4-11/h1-10,19,30H/b20-18+
InChIKeyYYFKBKAAZUBURP-CZIZESTLSA-N
XLogP5.25
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724614
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724588
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724606
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724559
(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
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 58286084
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725094
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725280
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4658952
1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4711274
1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3478842
2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 108724834

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724599) is (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3cc(Cl)c(F)cc3s2)C(c2cccnc2)/C1=C(\O)c1ccc(F)cc1.
What is the InChIKey of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YYFKBKAAZUBURP-CZIZESTLSA-N. The full InChI is InChI=1S/C23H12ClF2N3O3S/c24-14-8-16-17(9-15(14)26)33-23(28-16)29-19(12-2-1-7-27-10-12)18(21(31)22(29)32)20(30)11-3-5-13(25)6-4-11/h1-10,19,30H/b20-18+.
What are the key properties of (4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 483.88 g/mol, XLogP of 5.25, 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-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).