(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C24H21NO4S — CID 108661890

IUPAC(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)c1
InChIInChI=1S/C24H21NO4S/c1-13-8-9-14(2)16(12-13)21(27)19-20(23-15(3)10-11-30-23)25(24(29)22(19)28)17-6-4-5-7-18(17)26/h4-12,20,26-27H,1-3H3/b21-19+
InChIKeyICLGBJJSDFNSBI-XUTLUUPISA-N
MW419.50 g/mol
LogP5.01
Rot. Bonds3

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661890) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108661890
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)c1
InChIInChI=1S/C24H21NO4S/c1-13-8-9-14(2)16(12-13)21(27)19-20(23-15(3)10-11-30-23)25(24(29)22(19)28)17-6-4-5-7-18(17)26/h4-12,20,26-27H,1-3H3/b21-19+
InChIKeyICLGBJJSDFNSBI-XUTLUUPISA-N
XLogP5.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
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'}

Analyze (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-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

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661903
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108642318
(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687280
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662202
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661891
(4E)-1-cyclopentyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663272
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662144
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662043
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610295
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659547
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661864

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661890) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ICLGBJJSDFNSBI-XUTLUUPISA-N. The full InChI is InChI=1S/C24H21NO4S/c1-13-8-9-14(2)16(12-13)21(27)19-20(23-15(3)10-11-30-23)25(24(29)22(19)28)17-6-4-5-7-18(17)26/h4-12,20,26-27H,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 419.50 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).