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

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C18H13N5O4S2 MolecularWeight: 427.45692

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C18H13N5O4S2/c1-22-10-19-21-18(22)29-15-7-6-11(8-13(15)23(25)26)17(24)27-9-16-20-12-4-2-3-5-14(12)28-16/h2-8,10H,9H2,1H3