(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione

C20H20BrNO3S — CID 108663075

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1sccc1C
InChIInChI=1S/C20H20BrNO3S/c1-4-8-22-16(19-11(2)7-9-26-19)15(18(24)20(22)25)17(23)13-5-6-14(21)12(3)10-13/h5-7,9-10,16,23H,4,8H2,1-3H3/b17-15-
InChIKeyFXWRVYUNVJFLCV-ICFOKQHNSA-N
MW434.36 g/mol
LogP4.96
Rot. Bonds4

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108663075) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
PubChem CID108663075
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1sccc1C
InChIInChI=1S/C20H20BrNO3S/c1-4-8-22-16(19-11(2)7-9-26-19)15(18(24)20(22)25)17(23)13-5-6-14(21)12(3)10-13/h5-7,9-10,16,23H,4,8H2,1-3H3/b17-15-
InChIKeyFXWRVYUNVJFLCV-ICFOKQHNSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-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-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663107
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663139
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108635708
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108663149
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661470
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613831
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610830
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108663156
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108686996
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624762
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108641620
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661455

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione (CID 108663075) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)c(C)c2)C1c1sccc1C.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is FXWRVYUNVJFLCV-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-4-8-22-16(19-11(2)7-9-26-19)15(18(24)20(22)25)17(23)13-5-6-14(21)12(3)10-13/h5-7,9-10,16,23H,4,8H2,1-3H3/b17-15-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 434.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108663075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).