(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C26H19FN2O3S — CID 40879640

IUPAC(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1
InChIInChI=1S/C26H19FN2O3S/c1-2-15-8-13-19-20(14-15)33-26(28-19)29-22(16-6-4-3-5-7-16)21(24(31)25(29)32)23(30)17-9-11-18(27)12-10-17/h3-14,22,30H,2H2,1H3/t22-/m0/s1
InChIKeyBJIJTEDDNBIVRB-QFIPXVFZSA-N
MW458.51 g/mol
LogP5.62
Rot. Bonds4

About (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 40879640) has the molecular formula C26H19FN2O3S and a molecular weight of 458.51 g/mol. Its IUPAC name is (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID40879640
Molecular FormulaC26H19FN2O3S
Molecular Weight458.51 g/mol
Exact Mass458.11
IUPAC Name(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1
InChIInChI=1S/C26H19FN2O3S/c1-2-15-8-13-19-20(14-15)33-26(28-19)29-22(16-6-4-3-5-7-16)21(24(31)25(29)32)23(30)17-9-11-18(27)12-10-17/h3-14,22,30H,2H2,1H3/t22-/m0/s1
InChIKeyBJIJTEDDNBIVRB-QFIPXVFZSA-N
XLogP5.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.62
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

(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40859259
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98348012
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40859375
(4E,5S)-5-(4-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98347249
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6105041
(4E)-5-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6078326
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 6106440
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3515290
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3671774
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700012
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98345804

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 40879640) is (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccccc3)sc2c1.
What is the InChIKey of (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BJIJTEDDNBIVRB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H19FN2O3S/c1-2-15-8-13-19-20(14-15)33-26(28-19)29-22(16-6-4-3-5-7-16)21(24(31)25(29)32)23(30)17-9-11-18(27)12-10-17/h3-14,22,30H,2H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 458.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 40879640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).