(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

C26H19ClN2O3S — CID 98374277

IUPAC(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C26H19ClN2O3S/c1-14-12-15(2)21-19(13-14)33-26(28-21)29-22(16-6-4-3-5-7-16)20(24(31)25(29)32)23(30)17-8-10-18(27)11-9-17/h3-13,22,30H,1-2H3/b23-20+/t22-/m1/s1
InChIKeyPIXUHPFZCVWREP-IAMBOQNYSA-N
MW474.97 g/mol
LogP6.19
Rot. Bonds3

About (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 98374277) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
PubChem CID98374277
Molecular FormulaC26H19ClN2O3S
Molecular Weight474.97 g/mol
Exact Mass474.08
IUPAC Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1
InChIInChI=1S/C26H19ClN2O3S/c1-14-12-15(2)21-19(13-14)33-26(28-21)29-22(16-6-4-3-5-7-16)20(24(31)25(29)32)23(30)17-8-10-18(27)11-9-17/h3-13,22,30H,1-2H3/b23-20+/t22-/m1/s1
InChIKeyPIXUHPFZCVWREP-IAMBOQNYSA-N
XLogP6.19
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.19
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)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378729
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98319527
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 4540974
(4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98322452
5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3810610
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 3504291
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98387157
(4E)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6048955
methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4239928
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378561
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3507968
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3519093

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 98374277) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)[C@H]3c3ccccc3)sc2c1.
What is the InChIKey of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is PIXUHPFZCVWREP-IAMBOQNYSA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-14-12-15(2)21-19(13-14)33-26(28-21)29-22(16-6-4-3-5-7-16)20(24(31)25(29)32)23(30)17-8-10-18(27)11-9-17/h3-13,22,30H,1-2H3/b23-20+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 474.97 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 98374277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).