tert-butyl 3-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]amino]-3-oxidanylidene-propanoate

Systemtic Name: tert-butyl 3-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]amino]-3-oxidanylidene-propanoate Openeye Name: tert-butyl 3-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]amino]-3-oxo-propanoate CAS Name: 3-[[2-(1-benzotriazolylmethylthio)-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]amino]-3-oxopropanoate Traditional Name: 3-[[2-(benzotriazol-1-ylmethylthio)-1,3-benzothiazol-6-yl]amino]-3-keto-propionic acid tert-butyl ester Formula: C21H21N5O3S2 MolecularWeight: 455.55314

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CC(=O)NC1=CC2=C(C=C1)N=C(S2)SCN3C4=CC=CC=C4N=N3

Isomeric SMILES

CC(C)(C)OC(=O)CC(=O)NC1=CC2=C(C=C1)N=C(S2)SCN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C21H21N5O3S2/c1-21(2,3)29-19(28)11-18(27)22-13-8-9-15-17(10-13)31-20(23-15)30-12-26-16-7-5-4-6-14(16)24-25-26/h4-10H,11-12H2,1-3H3,(H,22,27)