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

Systemtic Name: 2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-1,3-benzothiazole-5-sulfonic acid Openeye Name: 2-[4-[(1-methyl-2-phenyl-ethyl)amino]phenyl]azo-1,3-benzothiazole-5-sulfonic acid CAS Name: 2-[4-(1-phenylpropan-2-ylamino)phenyl]azo-1,3-benzothiazole-5-sulfonic acid IUPAC Name: 2-[[4-(1-phenylpropan-2-ylamino)phenyl]diazenyl]-1,3-benzothiazole-5-sulfonic acid Traditional Name: 2-[4-[(1-methyl-2-phenyl-ethyl)amino]phenyl]azo-1,3-benzothiazole-5-sulfonic acid Formula: C22H20N4O3S2 MolecularWeight: 452.5492

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)NC2=CC=C(C=C2)N=NC3=NC4=C(S3)C=CC(=C4)S(=O)(=O)O

Isomeric SMILES

CC(CC1=CC=CC=C1)NC2=CC=C(C=C2)N=NC3=NC4=C(S3)C=CC(=C4)S(=O)(=O)O

InChI

InChI=1S/C22H20N4O3S2/c1-15(13-16-5-3-2-4-6-16)23-17-7-9-18(10-8-17)25-26-22-24-20-14-19(31(27,28)29)11-12-21(20)30-22/h2-12,14-15,23H,13H2,1H3,(H,27,28,29)