methyl 4-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(6-nitro-1,3-benzothiazol-2-yl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(6-nitro-1,3-benzothiazol-2-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C18H15N3O5S2 MolecularWeight: 417.4588

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O5S2/c1-26-17(23)12-4-2-11(3-5-12)9-19-16(22)10-27-18-20-14-7-6-13(21(24)25)8-15(14)28-18/h2-8H,9-10H2,1H3,(H,19,22)