(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H15BrFNO3S — CID 108622116

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccs2)ccc1Br
InChIInChI=1S/C22H15BrFNO3S/c1-12-11-13(4-9-16(12)23)20(26)18-19(17-3-2-10-29-17)25(22(28)21(18)27)15-7-5-14(24)6-8-15/h2-11,19,26H,1H3/b20-18-
InChIKeyMEBSZLAOTQOMCI-ZZEZOPTASA-N
MW472.34 g/mol
LogP5.58
Rot. Bonds3

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622116) has the molecular formula C22H15BrFNO3S and a molecular weight of 472.34 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622116
Molecular FormulaC22H15BrFNO3S
Molecular Weight472.34 g/mol
Exact Mass470.99
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccs2)ccc1Br
InChIInChI=1S/C22H15BrFNO3S/c1-12-11-13(4-9-16(12)23)20(26)18-19(17-3-2-10-29-17)25(22(28)21(18)27)15-7-5-14(24)6-8-15/h2-11,19,26H,1H3/b20-18-
InChIKeyMEBSZLAOTQOMCI-ZZEZOPTASA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.58
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'}

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Related Compounds

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586980
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721727
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642464
(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671666
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108722336
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622110
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623059
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587955
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642209

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622116) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)cc3)C2c2cccs2)ccc1Br.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MEBSZLAOTQOMCI-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H15BrFNO3S/c1-12-11-13(4-9-16(12)23)20(26)18-19(17-3-2-10-29-17)25(22(28)21(18)27)15-7-5-14(24)6-8-15/h2-11,19,26H,1H3/b20-18-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 472.34 g/mol, XLogP of 5.58, 3 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]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).