1,3-benzothiazol-2-ylmethyl-[2-[[3-cyano-4,5-dimethyl-1-(phenylmethyl)pyrrol-2-yl]amino]-2-oxidanylidene-ethyl]-methyl-azanium

Systemtic Name: 1,3-benzothiazol-2-ylmethyl-[2-[[3-cyano-4,5-dimethyl-1-(phenylmethyl)pyrrol-2-yl]amino]-2-oxidanylidene-ethyl]-methyl-azanium Openeye Name: 1,3-benzothiazol-2-ylmethyl-[2-[(1-benzyl-3-cyano-4,5-dimethyl-pyrrol-2-yl)amino]-2-oxo-ethyl]-methyl-ammonium CAS Name: 1,3-benzothiazol-2-ylmethyl-[2-[[3-cyano-4,5-dimethyl-1-(phenylmethyl)-2-pyrrolyl]amino]-2-oxoethyl]-methylammonium IUPAC Name: 1,3-benzothiazol-2-ylmethyl-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylazanium Traditional Name: 1,3-benzothiazol-2-ylmethyl-[2-[(1-benzyl-3-cyano-4,5-dimethyl-pyrrol-2-yl)amino]-2-keto-ethyl]-methyl-ammonium Formula: C25H26N5OS+ MolecularWeight: 444.57184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N(C(=C1C#N)NC(=O)C[NH+](C)CC2=NC3=CC=CC=C3S2)CC4=CC=CC=C4)C

Isomeric SMILES

CC1=C(N(C(=C1C#N)NC(=O)C[NH+](C)CC2=NC3=CC=CC=C3S2)CC4=CC=CC=C4)C

InChI

InChI=1S/C25H25N5OS/c1-17-18(2)30(14-19-9-5-4-6-10-19)25(20(17)13-26)28-23(31)15-29(3)16-24-27-21-11-7-8-12-22(21)32-24/h4-12H,14-16H2,1-3H3,(H,28,31)/p+1