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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H20ClFN4O5S.C7H6O2
Molecular Weight 605.034
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of TAS-1553 BENZOATE

SMILES

OC(=O)C1=CC=CC=C1.C[C@@H]([C@H](NS(=O)(=O)C2=C(C=C(Cl)C=C2)C(N)=O)C3=NNC(=O)O3)C4=C(C)C(C)=CC=C4F

InChI

InChIKey=SKFDSIJWCIEHGB-NRNQBQMASA-N
InChI=1S/C20H20ClFN4O5S.C7H6O2/c1-9-4-6-14(22)16(10(9)2)11(3)17(19-24-25-20(28)31-19)26-32(29,30)15-7-5-12(21)8-13(15)18(23)27;8-7(9)6-4-2-1-3-5-6/h4-8,11,17,26H,1-3H3,(H2,23,27)(H,25,28);1-5H,(H,8,9)/t11-,17+;/m1./s1

HIDE SMILES / InChI

Molecular Formula C20H20ClFN4O5S
Molecular Weight 482.913
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C7H6O2
Molecular Weight 122.1213
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 05:56:51 GMT 2025
Edited
by admin
on Wed Apr 02 05:56:51 GMT 2025
Record UNII
93PK30Q6WG
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
TAS1553 BENZOATE
Preferred Name English
TAS-1553 BENZOATE
Code English
Code System Code Type Description
SMS_ID
300000038989
Created by admin on Wed Apr 02 05:56:51 GMT 2025 , Edited by admin on Wed Apr 02 05:56:51 GMT 2025
PRIMARY
FDA UNII
93PK30Q6WG
Created by admin on Wed Apr 02 05:56:51 GMT 2025 , Edited by admin on Wed Apr 02 05:56:51 GMT 2025
PRIMARY
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