(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H18ClNO4S — CID 108587617

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-2-29-17-10-8-16(9-11-17)25-20(18-7-4-12-30-18)19(22(27)23(25)28)21(26)14-5-3-6-15(24)13-14/h3-13,20,26H,2H2,1H3/b21-19-
InChIKeyZKTKNKLXDGVEIA-VZCXRCSSSA-N
MW439.92 g/mol
LogP5.43
Rot. Bonds5

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587617) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587617
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1
InChIInChI=1S/C23H18ClNO4S/c1-2-29-17-10-8-16(9-11-17)25-20(18-7-4-12-30-18)19(22(27)23(25)28)21(26)14-5-3-6-15(24)13-14/h3-13,20,26H,2H2,1H3/b21-19-
InChIKeyZKTKNKLXDGVEIA-VZCXRCSSSA-N
XLogP5.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.43
H-Bond Donors ≤ 51
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 (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-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-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622405
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622993
4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzonitrile
CID 108623341
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622418
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587681
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587807
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622666
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587610
4-[(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108671757
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587617) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZKTKNKLXDGVEIA-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-2-29-17-10-8-16(9-11-17)25-20(18-7-4-12-30-18)19(22(27)23(25)28)21(26)14-5-3-6-15(24)13-14/h3-13,20,26H,2H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 439.92 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).