(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H12BrClN2O3S — CID 5428745

IUPAC(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C20H12BrClN2O3S/c21-13-3-1-2-12(10-13)16-15(17(25)11-4-6-14(22)7-5-11)18(26)19(27)24(16)20-23-8-9-28-20/h1-10,16,25H/b17-15+/t16-/m0/s1
InChIKeyUGAQPHLDQMVISM-UYTDBDHRSA-N
MW475.75 g/mol
LogP5.19
Rot. Bonds3

About (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5428745) has the molecular formula C20H12BrClN2O3S and a molecular weight of 475.75 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID5428745
Molecular FormulaC20H12BrClN2O3S
Molecular Weight475.75 g/mol
Exact Mass473.94
IUPAC Name(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1
InChIInChI=1S/C20H12BrClN2O3S/c21-13-3-1-2-12(10-13)16-15(17(25)11-4-6-14(22)7-5-11)18(26)19(27)24(16)20-23-8-9-28-20/h1-10,16,25H/b17-15+/t16-/m0/s1
InChIKeyUGAQPHLDQMVISM-UYTDBDHRSA-N
XLogP5.19
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 55.19
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'}

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Related Compounds

(4Z)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6614136
5-(3-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2891641
(5R)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1106634
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98165631
[4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]phenyl]-hydroxyazanium
CID 145494753
(5R)-5-(3-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40974750
(5R)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1112085
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98509504
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1112076
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 5428745) is (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1.
What is the InChIKey of (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is UGAQPHLDQMVISM-UYTDBDHRSA-N. The full InChI is InChI=1S/C20H12BrClN2O3S/c21-13-3-1-2-12(10-13)16-15(17(25)11-4-6-14(22)7-5-11)18(26)19(27)24(16)20-23-8-9-28-20/h1-10,16,25H/b17-15+/t16-/m0/s1.
What are the key properties of (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.75 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5428745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).