U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C22H14N4O6S
Molecular Weight 462.435
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of N-(5-Methyl-1-(4-nitrobenzoyl)-2,1-benzisothiazol-3(1H)-ylidene)-4-nitrobenzamide

SMILES

CC1=CC2=C(C=C1)N(SC2=NC(=O)C3=CC=C(C=C3)[N+]([O-])=O)C(=O)C4=CC=C(C=C4)[N+]([O-])=O

InChI

InChIKey=GDYGUDREEIEMNN-LNVKXUELSA-N
InChI=1S/C22H14N4O6S/c1-13-2-11-19-18(12-13)21(23-20(27)14-3-7-16(8-4-14)25(29)30)33-24(19)22(28)15-5-9-17(10-6-15)26(31)32/h2-12H,1H3/b23-21-

HIDE SMILES / InChI

Molecular Formula C22H14N4O6S
Molecular Weight 462.435
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 16:24:29 GMT 2025
Edited
by admin
on Tue Apr 01 16:24:29 GMT 2025
Record UNII
FFB5RJL9XB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-(5-Methyl-1-(4-nitrobenzoyl)-2,1-benzisothiazol-3(1H)-ylidene)-4-nitrobenzamide
Systematic Name English
Benzamide, N-[5-methyl-1-(4-nitrobenzoyl)-2,1-benzisothiazol-3(1H)-ylidene]-4-nitro-
Preferred Name English
Code System Code Type Description
FDA UNII
FFB5RJL9XB
Created by admin on Tue Apr 01 16:24:29 GMT 2025 , Edited by admin on Tue Apr 01 16:24:29 GMT 2025
PRIMARY
PUBCHEM
13497361
Created by admin on Tue Apr 01 16:24:29 GMT 2025 , Edited by admin on Tue Apr 01 16:24:29 GMT 2025
PRIMARY
CAS
99523-85-0
Created by admin on Tue Apr 01 16:24:29 GMT 2025 , Edited by admin on Tue Apr 01 16:24:29 GMT 2025
PRIMARY