2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-3-nitro-benzoic acid

Systemtic Name: 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-3-nitro-benzoic acid Openeye Name: 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-3-nitro-benzoic acid CAS Name: 2-[[(6-methylsulfonyl-1,3-benzothiazol-2-yl)amino]-oxomethyl]-3-nitrobenzoic acid IUPAC Name: 2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-3-nitrobenzoic acid Traditional Name: 2-[(6-mesyl-1,3-benzothiazol-2-yl)carbamoyl]-3-nitro-benzoic acid Formula: C16H11N3O7S2 MolecularWeight: 421.40444

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC=C3[N+](=O)[O-])C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C3=C(C=CC=C3[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C16H11N3O7S2/c1-28(25,26)8-5-6-10-12(7-8)27-16(17-10)18-14(20)13-9(15(21)22)3-2-4-11(13)19(23)24/h2-7H,1H3,(H,21,22)(H,17,18,20)