CAS 107902-67-0 Tazofelone (HCID 68745)

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Basic information

CAS: 107902-67-0
Standard SMILES: CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O
InChIKey: ILMMRHUILQOQGP-UHFFFAOYSA-N
Molecular formula: C18H27NO2S
Average molar mass: 321.5 g/mol
Monoisotopic mass: 321.17625028

Names & identifiers

Preferred name: Tazofelone
IUPAC: 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
English name: Tazofelone, LY-213829
Molecular formula: C18H27NO2S
Molecular weight: 321.48

Names & synonyms

Tazofelone136433-51-7ly213829TazofelonaLY-213829VH2I1JN8Q1DTXSID608698575-((3,5-bis-(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)-4-thiazolidinonetazofelonum5-[[3,5-bis-(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-4-thiazolidinoneRefChem:932619DTXCID50817761

Show more names

Tazofelone, LY-213829Tazofelone, 10 mM in DMSO4-Thiazolidinone, 5-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-Inhibitor,LY 213829,Tazofelone,CYP3A,inflammatory bowel disease,inhibit,Cyclooxygenase,COX,LY213829

5-(3,5-Di-tert-butyl-4-hydroxy-benzyl)-thiazolidin-4-one107902-67-05-(3,5-Di-tert-butyl-4-hydroxybenzyl)thiazolidin-4-one5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one4-Thiazolidinone, 5-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)-, (+-)-Tazofelone (USAN/INN)Tazofelone [USAN:INN]UNII-VH2I1JN8Q1

Database identifiers

CAS: 107902-67-0、136433-51-7
PubChem CID: 68745
DTXSID: DTXSID60869857
ChEMBL: CHEMBL132991
UNII: VH2I1JN8Q1
Nikkaji: J478.933D

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 386

Physicochemical properties

storage temp.: -20 °C · Store at -20°C
solubility: 100 mg/mL · DMSO : 100 mg/mL (311.06 mM; Need ultrasonic)
form: Solid
color: White to off-white
FDA UNII: 2 I1JN8Q1 · VH2I1JN8Q1

Chemistry & industry

Applications

UsesTazofelone (LY 213829) is a cyclooxygenase-II (COX-II) inhibitor. Tazofelone transform into sulfoxide and quinol metabolites is primarily mediated by CYP3A. Tazofelone can be used for the research of inflammatory bowel disease[1][2].