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S26948

CAT: 0013-GTR19200871-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200871-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
S26948
CAS Number
353280-43-0
Field of Research
Metabolism Research, Molecular Biology
Smiles
C (COC1=CC=C (CC (C (OC) =O) C (OC) =O) C=C1) N2C=3C (=CC (C (=O) C4=CC=CC=C4) =CC3) SC2=O
Molecular Formula
C28H25NO7S
Molecular Weight
519.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S26948

a racemate of dimethyl-2-(4-(2-(6-benzoyl-2-oxo-1,3-benzothiazol-(2H)yl)ethoxy)benzyl)malonate; peroxisome proliferator activated receptor gamma modulator

CAS Number353280-43-0
PubChem CID9958279
IUPAC Namedimethyl 2-[[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]methyl]propanedioate
Molecular FormulaC28H25NO7S
Molecular Weight519.6
XLogP5.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity805
SMILES
COC(=O)C(CC1=CC=C(C=C1)OCCN2C3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)SC2=O)C(=O)OC
InChI
InChI=1S/C28H25NO7S/c1-34-26(31)22(27(32)35-2)16-18-8-11-21(12-9-18)36-15-14-29-23-13-10-20(17-24(23)37-28(29)33)25(30)19-6-4-3-5-7-19/h3-13,17,22H,14-16H2,1-2H3
InChIKey
NSMJEHGOMXSLCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S26948
CAS: 353280-43-0
CID: 9958279
Formula: C28H25NO7S
MW: 519.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass519.13517331
Monoisotopic Mass519.13517331
Topological Polar Surface Area125 Ų
Heavy Atom Count37
Formal Charge0
Complexity805
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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