3-[(3,5-diacetamido-4-methylsulfonyloxy-phenyl)diazenyl]-2,1-benzothiazole-5-sulfonic acid

Systemtic Name: 3-[(3,5-diacetamido-4-methylsulfonyloxy-phenyl)diazenyl]-2,1-benzothiazole-5-sulfonic acid Openeye Name: 3-(3,5-diacetamido-4-methylsulfonyloxy-phenyl)azo-2,1-benzothiazole-5-sulfonic acid CAS Name: 3-(3,5-diacetamido-4-methylsulfonyloxyphenyl)azo-2,1-benzothiazole-5-sulfonic acid IUPAC Name: 3-[(3,5-diacetamido-4-methylsulfonyloxyphenyl)diazenyl]-2,1-benzothiazole-5-sulfonic acid Traditional Name: 3-(3,5-diacetamido-4-methylsulfonyloxy-phenyl)azo-2,1-benzothiazole-5-sulfonic acid Formula: C18H17N5O8S3 MolecularWeight: 527.55128

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC(=CC(=C1OS(=O)(=O)C)NC(=O)C)N=NC2=C3C=C(C=CC3=NS2)S(=O)(=O)O

Isomeric SMILES

CC(=O)NC1=CC(=CC(=C1OS(=O)(=O)C)NC(=O)C)N=NC2=C3C=C(C=CC3=NS2)S(=O)(=O)O

InChI

InChI=1S/C18H17N5O8S3/c1-9(24)19-15-6-11(7-16(20-10(2)25)17(15)31-33(3,26)27)21-22-18-13-8-12(34(28,29)30)4-5-14(13)23-32-18/h4-8H,1-3H3,(H,19,24)(H,20,25)(H,28,29,30)