(2S)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxidanylidene-butanenitrile

Systemtic Name: (2S)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxidanylidene-butanenitrile Openeye Name: (2S)-4-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]-2-(4-methylthiazol-2-yl)-3-oxo-butanenitrile CAS Name: (2S)-4-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]-2-(4-methyl-2-thiazolyl)-3-oxobutanenitrile IUPAC Name: (2S)-4-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile Traditional Name: (2S)-3-keto-4-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]-2-(4-methylthiazol-2-yl)butyronitrile Formula: C18H22N5O3S3+ MolecularWeight: 452.59398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)C(C#N)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C

Isomeric SMILES

CC1=CSC(=N1)[C@@H](C#N)C(=O)CSC2=NC=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C

InChI

InChI=1S/C18H21N5O3S3/c1-13-11-28-18(21-13)15(9-19)16(24)12-27-17-4-3-14(10-20-17)29(25,26)23-7-5-22(2)6-8-23/h3-4,10-11,15H,5-8,12H2,1-2H3/p+1/t15-/m0/s1