2-[[2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid

Systemtic Name: 2-[[2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Openeye Name: 2-[[2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid CAS Name: 2-[[[2-[(4-methoxy-3-nitrophenyl)methylthio]-1,3-benzothiazol-6-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid Traditional Name: 2-[[2-[(4-methoxy-3-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)CSC2=NC3=C(S2)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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