(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C26H19ClN2O4S — CID 98315417

IUPAC(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H19ClN2O4S/c1-14-3-12-19-20(13-14)34-26(28-19)29-22(15-6-10-18(33-2)11-7-15)21(24(31)25(29)32)23(30)16-4-8-17(27)9-5-16/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyXCRZYVOYEBSMMR-HOGKFDNTSA-N
MW490.97 g/mol
LogP5.89
Rot. Bonds4

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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98315417) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98315417
Molecular FormulaC26H19ClN2O4S
Molecular Weight490.97 g/mol
Exact Mass490.08
IUPAC Name(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H19ClN2O4S/c1-14-3-12-19-20(13-14)34-26(28-19)29-22(15-6-10-18(33-2)11-7-15)21(24(31)25(29)32)23(30)16-4-8-17(27)9-5-16/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1
InChIKeyXCRZYVOYEBSMMR-HOGKFDNTSA-N
XLogP5.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.89
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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40904766
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40904764
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40941334
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316490
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3801060
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5451197
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3475642
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484105
(5R)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40981788
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6120079
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40994201
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 6119355

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98315417) is (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is XCRZYVOYEBSMMR-HOGKFDNTSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-14-3-12-19-20(13-14)34-26(28-19)29-22(15-6-10-18(33-2)11-7-15)21(24(31)25(29)32)23(30)16-4-8-17(27)9-5-16/h3-13,22,30H,1-2H3/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 490.97 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98315417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).