1,3-benzothiazol-2-ylmethyl-[(2S)-1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl]-methyl-azanium

Systemtic Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl]-methyl-azanium Openeye Name: 1,3-benzothiazol-2-ylmethyl-[(1S)-2-(4-bromoanilino)-1-methyl-2-oxo-ethyl]-methyl-ammonium CAS Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]-methylammonium IUPAC Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]-methylazanium Traditional Name: 1,3-benzothiazol-2-ylmethyl-[(1S)-2-(4-bromoanilino)-2-keto-1-methyl-ethyl]-methyl-ammonium Formula: C18H19BrN3OS+ MolecularWeight: 405.33196

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)Br)[NH+](C)CC2=NC3=CC=CC=C3S2

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)Br)[NH+](C)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C18H18BrN3OS/c1-12(18(23)20-14-9-7-13(19)8-10-14)22(2)11-17-21-15-5-3-4-6-16(15)24-17/h3-10,12H,11H2,1-2H3,(H,20,23)/p+1/t12-/m0/s1