4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C22H18N2O4S — CID 3370868

IUPAC4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccccc2)c1
InChIInChI=1S/C22H18N2O4S/c1-2-28-16-10-6-9-15(13-16)19(25)17-18(14-7-4-3-5-8-14)24(21(27)20(17)26)22-23-11-12-29-22/h3-13,18,25H,2H2,1H3
InChIKeyUWJJUWCSSGUXQV-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.17
Rot. Bonds5

About 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3370868) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3370868
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccccc2)c1
InChIInChI=1S/C22H18N2O4S/c1-2-28-16-10-6-9-15(13-16)19(25)17-18(14-7-4-3-5-8-14)24(21(27)20(17)26)22-23-11-12-29-22/h3-13,18,25H,2H2,1H3
InChIKeyUWJJUWCSSGUXQV-UHFFFAOYSA-N
XLogP4.17
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.17
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'}

Analyze 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-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-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3379319
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3372439
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3435764
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40920062
5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374954
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374958
5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 4628615
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3369177
5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374951
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3377928

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3370868) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccccc2)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is UWJJUWCSSGUXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-2-28-16-10-6-9-15(13-16)19(25)17-18(14-7-4-3-5-8-14)24(21(27)20(17)26)22-23-11-12-29-22/h3-13,18,25H,2H2,1H3.
What are the key properties of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 406.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3370868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).