3-Hydroxyfebuxostat, (S)-

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Basic information

CAS: 407582-46-1
Standard SMILES: Cc1nc(-c2ccc(OC[C@@H](C)CO)c(C#N)c2)sc1C(=O)O
InChIKey: FPODSLPQWIIKKI-VIFPVBQESA-N
Molecular formula: C16H16N2O4S
Average molar mass: 332.4 g/mol
Monoisotopic mass: 332.08307817

Names & identifiers

Preferred name: 3-Hydroxyfebuxostat, (S)-
IUPAC: 2-[3-cyano-4-[(2S)-3-hydroxy-2-methylpropoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Names & synonyms

3-Hydroxyfebuxostat, (S)-ZKX7B0U462Febuxostat (67m-1), (S)-UNII-ZKX7B0U4622-(3-Cyano-4-((2S)-3-hydroxy-2-methylpropoxy)phenyl)-4-methyl-5-thiazolecarboxylic acid5-Thiazolecarboxylic acid, 2-(3-cyano-4-((2S)-3-hydroxy-2-methylpropoxy)phenyl)-4-methyl-407582-46-1(S)-3-hydroxyfebuxostatQ27895180

Database identifiers

CAS: 407582-46-1
PubChem CID: 92136281
UNII: ZKX7B0U462

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 132 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 466

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Compound notes

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