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

Systemtic Name: 2-[[2-(carboxymethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-6-nitro-benzoic acid Openeye Name: 2-[[2-(carboxymethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-6-nitro-benzoic acid CAS Name: 2-[[[2-(carboxymethylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]-6-nitrobenzoic acid IUPAC Name: 2-[[2-(carboxymethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-6-nitrobenzoic acid Traditional Name: 2-[[2-(carboxymethylthio)-1,3-benzothiazol-6-yl]carbamoyl]-6-nitro-benzoic acid Formula: C17H11N3O7S2 MolecularWeight: 433.41514

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)O

Isomeric SMILES

C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCC(=O)O

InChI

InChI=1S/C17H11N3O7S2/c21-13(22)7-28-17-19-10-5-4-8(6-12(10)29-17)18-15(23)9-2-1-3-11(20(26)27)14(9)16(24)25/h1-6H,7H2,(H,18,23)(H,21,22)(H,24,25)