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

C21H13BrFNO3S — CID 108671666

IUPAC(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2cccs2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFNO3S/c22-13-3-1-4-15(11-13)24-18(16-5-2-10-28-16)17(20(26)21(24)27)19(25)12-6-8-14(23)9-7-12/h1-11,18,25H/b19-17-
InChIKeyMZDJDGJTUAMZHA-ZPHPHTNESA-N
MW458.31 g/mol
LogP5.28
Rot. Bonds3

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

(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108671666) has the molecular formula C21H13BrFNO3S and a molecular weight of 458.31 g/mol. Its IUPAC name is (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108671666
Molecular FormulaC21H13BrFNO3S
Molecular Weight458.31 g/mol
Exact Mass456.98
IUPAC Name(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2cccs2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFNO3S/c22-13-3-1-4-15(11-13)24-18(16-5-2-10-28-16)17(20(26)21(24)27)19(25)12-6-8-14(23)9-7-12/h1-11,18,25H/b19-17-
InChIKeyMZDJDGJTUAMZHA-ZPHPHTNESA-N
XLogP5.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.28
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)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-bromophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671703
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622151
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622116
(4Z)-1-(3-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671639
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586922
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622057
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587966
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
(4Z)-1-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671640

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108671666) is (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)C(c2cccs2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is MZDJDGJTUAMZHA-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H13BrFNO3S/c22-13-3-1-4-15(11-13)24-18(16-5-2-10-28-16)17(20(26)21(24)27)19(25)12-6-8-14(23)9-7-12/h1-11,18,25H/b19-17-.
What are the key properties of (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 458.31 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).