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

C22H12F2N2O3S2 — CID 2936325

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2cccs2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C22H12F2N2O3S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-30-15)26(21(29)20(17)28)22-25-14-8-7-13(24)10-16(14)31-22/h1-10,18,27H
InChIKeyFBBVBIPMXAVTRP-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.26
Rot. Bonds3

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 2936325) has the molecular formula C22H12F2N2O3S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID2936325
Molecular FormulaC22H12F2N2O3S2
Molecular Weight454.48 g/mol
Exact Mass454.03
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2cccs2)C1=C(O)c1ccc(F)cc1
InChIInChI=1S/C22H12F2N2O3S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-30-15)26(21(29)20(17)28)22-25-14-8-7-13(24)10-16(14)31-22/h1-10,18,27H
InChIKeyFBBVBIPMXAVTRP-UHFFFAOYSA-N
XLogP5.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.26
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)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722859
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6105041
(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723033
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3515290
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722582
(5R)-5-(4-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 94482921
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98314467
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3508787
(5S)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 40898047
(5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40893715
(4E,5R)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98378698

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 2936325) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2cccs2)C1=C(O)c1ccc(F)cc1.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is FBBVBIPMXAVTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2N2O3S2/c23-12-5-3-11(4-6-12)19(27)17-18(15-2-1-9-30-15)26(21(29)20(17)28)22-25-14-8-7-13(24)10-16(14)31-22/h1-10,18,27H.
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 454.48 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 2936325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).