2-hexadecylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid

Systemtic Name: 2-hexadecylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid Openeye Name: 2-hexadecylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid CAS Name: 2-hexadecylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid IUPAC Name: 2-hexadecylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid Traditional Name: 2-cetylsulfonyl-5-[[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]sulfamoyl]benzoic acid Formula: C31H45N3O6S3 MolecularWeight: 651.9005

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCS(=O)(=O)C1=C(C=C(C=C1)S(=O)(=O)NN=C2N(C3=CC=CC=C3S2)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)C1=C(C=C(C=C1)S(=O)(=O)N/N=C/2\N(C3=CC=CC=C3S2)C)C(=O)O

InChI

InChI=1S/C31H45N3O6S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-42(37,38)29-22-21-25(24-26(29)30(35)36)43(39,40)33-32-31-34(2)27-19-16-17-20-28(27)41-31/h16-17,19-22,24,33H,3-15,18,23H2,1-2H3,(H,35,36)/b32-31+