(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C26H19FN2O3S — CID 98316820

IUPAC(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H19FN2O3S/c1-14-7-10-16(11-8-14)23(30)21-22(17-5-3-4-6-18(17)27)29(25(32)24(21)31)26-28-19-12-9-15(2)13-20(19)33-26/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyGNERAGMQUSLPQX-HOGKFDNTSA-N
MW458.51 g/mol
LogP5.68
Rot. Bonds3

About (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98316820) has the molecular formula C26H19FN2O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98316820
Molecular FormulaC26H19FN2O3S
Molecular Weight458.51 g/mol
Exact Mass458.11
IUPAC Name(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C26H19FN2O3S/c1-14-7-10-16(11-8-14)23(30)21-22(17-5-3-4-6-18(17)27)29(25(32)24(21)31)26-28-19-12-9-15(2)13-20(19)33-26/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyGNERAGMQUSLPQX-HOGKFDNTSA-N
XLogP5.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3447031
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437
5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3719203
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3455123
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41077277
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3381782
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6307909
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6319638
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 6124447
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98386416
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 27308312

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98316820) is (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccccc2F)cc1.
What is the InChIKey of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GNERAGMQUSLPQX-HOGKFDNTSA-N. The full InChI is InChI=1S/C26H19FN2O3S/c1-14-7-10-16(11-8-14)23(30)21-22(17-5-3-4-6-18(17)27)29(25(32)24(21)31)26-28-19-12-9-15(2)13-20(19)33-26/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98316820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).