(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H14BrN3O5S — CID 6298622

IUPAC(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nccs2)cc(Br)c1O
InChIInChI=1S/C20H14BrN3O5S/c1-29-13-9-11(8-12(21)17(13)26)15-14(16(25)10-2-4-22-5-3-10)18(27)19(28)24(15)20-23-6-7-30-20/h2-9,15,25-26H,1H3/b16-14+
InChIKeyARJSPKZVCDZFIM-JQIJEIRASA-N
MW488.32 g/mol
LogP3.64
Rot. Bonds4

About (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6298622) has the molecular formula C20H14BrN3O5S and a molecular weight of 488.32 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6298622
Molecular FormulaC20H14BrN3O5S
Molecular Weight488.32 g/mol
Exact Mass486.98
IUPAC Name(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nccs2)cc(Br)c1O
InChIInChI=1S/C20H14BrN3O5S/c1-29-13-9-11(8-12(21)17(13)26)15-14(16(25)10-2-4-22-5-3-10)18(27)19(28)24(15)20-23-6-7-30-20/h2-9,15,25-26H,1H3/b16-14+
InChIKeyARJSPKZVCDZFIM-JQIJEIRASA-N
XLogP3.64
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3386458
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6191055
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6299135
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1372376
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3407995
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6314655
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201550
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5185132
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1177228
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3372439
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3553695
4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3257598

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6298622) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2nccs2)cc(Br)c1O.
What is the InChIKey of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ARJSPKZVCDZFIM-JQIJEIRASA-N. The full InChI is InChI=1S/C20H14BrN3O5S/c1-29-13-9-11(8-12(21)17(13)26)15-14(16(25)10-2-4-22-5-3-10)18(27)19(28)24(15)20-23-6-7-30-20/h2-9,15,25-26H,1H3/b16-14+.
What are the key properties of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 488.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6298622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).