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TUG-1375

CAT: 0607-BA5326-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA5326-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247372-59-2
Form
A solid
Molecular Formula
C22H19ClN2O4S
Molecular Weight
442.92
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

(2R,4R)-2-(2-chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid
CAS Number2247372-59-2
PubChem CID138319694
IUPAC Name(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.9
XLogP4.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity645
SMILES
CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3[C@@H](CS[C@@H]3C4=CC=CC=C4Cl)C(=O)O
InChI
InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
InChIKey
RZAMDGBOOPJHJQ-GHTZIAJQSA-N
Chemical Structure
2D Structure
2D structure of (2R,4R)-2-(2-chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid
CAS: 2247372-59-2
CID: 138319694
Formula: C22H19ClN2O4S
MW: 442.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.9
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass442.0754060
Monoisotopic Mass442.0754060
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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