methyl 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[2-(methylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[2-(methylthio)-1,3-benzothiazol-6-yl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C17H13N3O5S2 MolecularWeight: 403.43222

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H13N3O5S2/c1-25-16(22)10-5-9(6-12(7-10)20(23)24)15(21)18-11-3-4-13-14(8-11)27-17(19-13)26-2/h3-8H,1-2H3,(H,18,21)