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

C21H13BrClNO4S — CID 108588140

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccs2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrClNO4S/c22-12-5-3-11(4-6-12)19(26)17-18(16-2-1-9-29-16)24(21(28)20(17)27)14-10-13(23)7-8-15(14)25/h1-10,18,25-26H/b19-17-
InChIKeyQXPSJWCDOLHUND-ZPHPHTNESA-N
MW490.76 g/mol
LogP5.50
Rot. Bonds3

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108588140) has the molecular formula C21H13BrClNO4S and a molecular weight of 490.76 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108588140
Molecular FormulaC21H13BrClNO4S
Molecular Weight490.76 g/mol
Exact Mass488.94
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccs2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C21H13BrClNO4S/c22-12-5-3-11(4-6-12)19(26)17-18(16-2-1-9-29-16)24(21(28)20(17)27)14-10-13(23)7-8-15(14)25/h1-10,18,25-26H/b19-17-
InChIKeyQXPSJWCDOLHUND-ZPHPHTNESA-N
XLogP5.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 55.50
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'}

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Related Compounds

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587966
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623192
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588123
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623153
(4Z)-1-(3-bromophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108671658
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588313
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587704
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587500
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1112085
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622475
(4Z)-1-(5-chloro-2-methylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587561

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108588140) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cc(Cl)ccc2O)C(c2cccs2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is QXPSJWCDOLHUND-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H13BrClNO4S/c22-12-5-3-11(4-6-12)19(26)17-18(16-2-1-9-29-16)24(21(28)20(17)27)14-10-13(23)7-8-15(14)25/h1-10,18,25-26H/b19-17-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 490.76 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108588140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).