methyl 6-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]pyridine-3-carboxylate

Systemtic Name: methyl 6-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]pyridine-3-carboxylate Openeye Name: methyl 6-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]pyridine-3-carboxylate CAS Name: 6-[[[2-(1-benzotriazolylmethylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 6-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]pyridine-3-carboxylate Traditional Name: 6-[[2-(benzotriazol-1-ylmethylthio)-1,3-benzothiazol-6-yl]carbamoyl]nicotinic acid methyl ester Formula: C22H16N6O3S2 MolecularWeight: 476.53084

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCN4C5=CC=CC=C5N=N4

Isomeric SMILES

COC(=O)C1=CN=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(S3)SCN4C5=CC=CC=C5N=N4

InChI

InChI=1S/C22H16N6O3S2/c1-31-21(30)13-6-8-17(23-11-13)20(29)24-14-7-9-16-19(10-14)33-22(25-16)32-12-28-18-5-3-2-4-15(18)26-27-28/h2-11H,12H2,1H3,(H,24,29)