(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C26H20N2O5S — CID 6037284

IUPAC(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C26H20N2O5S/c1-32-16-12-13-17(19(14-16)33-2)22-21(23(29)15-8-4-3-5-9-15)24(30)25(31)28(22)26-27-18-10-6-7-11-20(18)34-26/h3-14,22,29H,1-2H3/b23-21+
InChIKeyMANJHSPUXKAPEH-XTQSDGFTSA-N
MW472.52 g/mol
LogP4.94
Rot. Bonds5

About (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6037284) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6037284
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1
InChIInChI=1S/C26H20N2O5S/c1-32-16-12-13-17(19(14-16)33-2)22-21(23(29)15-8-4-3-5-9-15)24(30)25(31)28(22)26-27-18-10-6-7-11-20(18)34-26/h3-14,22,29H,1-2H3/b23-21+
InChIKeyMANJHSPUXKAPEH-XTQSDGFTSA-N
XLogP4.94
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 23739745
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98378602
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
(4E,5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98349643
1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 73217286
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6275750
(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 58365363
5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3708285
(4E,5R)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98346455
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3407995
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5451197

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6037284) is (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccccc3s2)c(OC)c1.
What is the InChIKey of (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MANJHSPUXKAPEH-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-32-16-12-13-17(19(14-16)33-2)22-21(23(29)15-8-4-3-5-9-15)24(30)25(31)28(22)26-27-18-10-6-7-11-20(18)34-26/h3-14,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 472.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6037284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).