(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C22H19N3O5S — CID 5428698

IUPAC(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O
InChIInChI=1S/C22H19N3O5S/c1-3-30-16-10-14(8-9-15(16)26)18-17(19(27)13-6-4-12(2)5-7-13)20(28)21(29)25(18)22-24-23-11-31-22/h4-11,18,26-27H,3H2,1-2H3/b19-17+/t18-/m0/s1
InChIKeyHEVDTGCZBVVNNV-GHNGSUTGSA-N
MW437.48 g/mol
LogP3.58
Rot. Bonds5

About (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5428698) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID5428698
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O
InChIInChI=1S/C22H19N3O5S/c1-3-30-16-10-14(8-9-15(16)26)18-17(19(27)13-6-4-12(2)5-7-13)20(28)21(29)25(18)22-24-23-11-31-22/h4-11,18,26-27H,3H2,1-2H3/b19-17+/t18-/m0/s1
InChIKeyHEVDTGCZBVVNNV-GHNGSUTGSA-N
XLogP3.58
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25041666
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98509504
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
(4Z)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 18814234
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484755
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34063639
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6291734
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1080362
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088815
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2,3-dione
CID 18815726
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 5428698) is (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)ccc1O.
What is the InChIKey of (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is HEVDTGCZBVVNNV-GHNGSUTGSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-3-30-16-10-14(8-9-15(16)26)18-17(19(27)13-6-4-12(2)5-7-13)20(28)21(29)25(18)22-24-23-11-31-22/h4-11,18,26-27H,3H2,1-2H3/b19-17+/t18-/m0/s1.
What are the key properties of (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 437.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5428698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).