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

C26H18ClFN2O3S — CID 40859259

IUPAC(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C26H18ClFN2O3S/c1-2-14-3-12-19-20(13-14)34-26(29-19)30-22(15-4-8-17(27)9-5-15)21(24(32)25(30)33)23(31)16-6-10-18(28)11-7-16/h3-13,22,31H,2H2,1H3/t22-/m0/s1
InChIKeyKLXJHGVNGACYAP-QFIPXVFZSA-N
MW492.96 g/mol
LogP6.28
Rot. Bonds4

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

(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 40859259) has the molecular formula C26H18ClFN2O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID40859259
Molecular FormulaC26H18ClFN2O3S
Molecular Weight492.96 g/mol
Exact Mass492.07
IUPAC Name(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C26H18ClFN2O3S/c1-2-14-3-12-19-20(13-14)34-26(29-19)30-22(15-4-8-17(27)9-5-15)21(24(32)25(30)33)23(31)16-6-10-18(28)11-7-16/h3-13,22,31H,2H2,1H3/t22-/m0/s1
InChIKeyKLXJHGVNGACYAP-QFIPXVFZSA-N
XLogP6.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 56.28
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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98345804
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 40879640
(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98352669
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98348012
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3337168
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98314467
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3790912
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 4978921
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41079535
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98375448
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40839027

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 40859259) is (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(F)cc4)[C@@H]3c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is KLXJHGVNGACYAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H18ClFN2O3S/c1-2-14-3-12-19-20(13-14)34-26(29-19)30-22(15-4-8-17(27)9-5-15)21(24(32)25(30)33)23(31)16-6-10-18(28)11-7-16/h3-13,22,31H,2H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 492.96 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40859259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).