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Tazofelone

CAT: 0931-T22437-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T22437-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
107902-67-0
Target
Others, COX
Related Pathways
Neuroscience, Immunology/Inflammation, Others
Purity
0.9989
Bioactivity
Tazofelone (LY-213829) is a NSAID used for the treatment of inflammatory bowel disease.
Smiles
CC(C)(C)c1cc(CC2SCNC2=O)cc(c1O)C(C)(C)C
Molecular Formula
C18H27NO2S
Molecular Weight
321.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tazofelone

structure in first source

CAS Number107902-67-0
PubChem CID68745
IUPAC Name5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidin-4-one
Molecular FormulaC18H27NO2S
Molecular Weight321.5
XLogP5.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity386
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2
InChI
InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
InChIKey
ILMMRHUILQOQGP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tazofelone
CAS: 107902-67-0
CID: 68745
Formula: C18H27NO2S
MW: 321.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.5
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass321.17625028
Monoisotopic Mass321.17625028
Topological Polar Surface Area74.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity386
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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