tert-butyl N-[(2S)-1-(6-nitrobenzotriazol-1-yl)-3-phenyl-1-sulfanylidene-propan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S)-1-(6-nitrobenzotriazol-1-yl)-3-phenyl-1-sulfanylidene-propan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S)-1-benzyl-2-(6-nitrobenzotriazol-1-yl)-2-thioxo-ethyl]carbamate CAS Name: N-[(2S)-1-(6-nitro-1-benzotriazolyl)-3-phenyl-1-sulfanylidenepropan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S)-1-(6-nitrobenzotriazol-1-yl)-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate Traditional Name: N-[(1S)-1-benzyl-2-(6-nitrobenzotriazol-1-yl)-2-thioxo-ethyl]carbamic acid tert-butyl ester Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=S)N2C3=C(C=CC(=C3)[N+](=O)[O-])N=N2

InChI

InChI=1S/C20H21N5O4S/c1-20(2,3)29-19(26)21-16(11-13-7-5-4-6-8-13)18(30)24-17-12-14(25(27)28)9-10-15(17)22-23-24/h4-10,12,16H,11H2,1-3H3,(H,21,26)/t16-/m0/s1