2-[[2-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(2-methoxy-5-nitrophenyl)methylthio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(2-methoxy-5-nitro-benzyl)thio]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Formula: C23H17N3O6S2 MolecularWeight: 495.52758

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])CSC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C23H17N3O6S2/c1-32-19-9-7-15(26(30)31)10-13(19)12-33-23-25-18-8-6-14(11-20(18)34-23)24-21(27)16-4-2-3-5-17(16)22(28)29/h2-11H,12H2,1H3,(H,24,27)(H,28,29)