[4-(1,3-benzothiazol-2-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(1,3-benzothiazol-2-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(1,3-benzothiazol-2-ylmethylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(1,3-benzothiazol-2-ylmethylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-(1,3-benzothiazol-2-ylmethylcarbamoyl)phenyl] ester Formula: C21H15N3O6S2 MolecularWeight: 469.4903

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)CNC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)CNC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H15N3O6S2/c25-21(22-13-20-23-18-6-1-2-7-19(18)31-20)14-8-10-16(11-9-14)30-32(28,29)17-5-3-4-15(12-17)24(26)27/h1-12H,13H2,(H,22,25)