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CS 2100

CAT: 1410-M27618-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M27618-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CS 2100 is an S1P1 agonist.
CAS Number
913827-99-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
461.54
Molecular Formula
C25H23N3O4S
Notes
Research use only, not for human use.
Receptor
SEH

Chemical Information

1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid
CAS Number913827-99-3
PubChem CID11977938
IUPAC Name1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
Molecular FormulaC25H23N3O4S
Molecular Weight461.5
XLogP2.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity650
SMILES
CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30)
InChIKey
DWVJASHDNJMDNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid
CAS: 913827-99-3
CID: 11977938
Formula: C25H23N3O4S
MW: 461.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.5
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass461.14092740
Monoisotopic Mass461.14092740
Topological Polar Surface Area117 Ų
Heavy Atom Count33
Formal Charge0
Complexity650
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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