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

C23H14FN3O3S — CID 58286084

IUPAC(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccccc2)/C1=C(\O)c1cccnc1
InChIInChI=1S/C23H14FN3O3S/c24-15-8-9-16-17(11-15)31-23(26-16)27-19(13-5-2-1-3-6-13)18(21(29)22(27)30)20(28)14-7-4-10-25-12-14/h1-12,19,28H/b20-18+
InChIKeyHWUGAQLWBWKJSC-CZIZESTLSA-N
MW431.45 g/mol
LogP4.46
Rot. Bonds3

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

(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 58286084) has the molecular formula C23H14FN3O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID58286084
Molecular FormulaC23H14FN3O3S
Molecular Weight431.45 g/mol
Exact Mass431.07
IUPAC Name(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccccc2)/C1=C(\O)c1cccnc1
InChIInChI=1S/C23H14FN3O3S/c24-15-8-9-16-17(11-15)31-23(26-16)27-19(13-5-2-1-3-6-13)18(21(29)22(27)30)20(28)14-7-4-10-25-12-14/h1-12,19,28H/b20-18+
InChIKeyHWUGAQLWBWKJSC-CZIZESTLSA-N
XLogP4.46
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.46
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

1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3515290
(5S)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 40898047
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4658952
5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3756185
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3508787
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98314467
(4E)-1-(5-chloro-6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724599
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 94482921
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6314148
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 40879640
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700042

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 58286084) is (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccccc2)/C1=C(\O)c1cccnc1.
What is the InChIKey of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HWUGAQLWBWKJSC-CZIZESTLSA-N. The full InChI is InChI=1S/C23H14FN3O3S/c24-15-8-9-16-17(11-15)31-23(26-16)27-19(13-5-2-1-3-6-13)18(21(29)22(27)30)20(28)14-7-4-10-25-12-14/h1-12,19,28H/b20-18+.
What are the key properties of (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 431.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 58286084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).