1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfanyl-propan-1-one

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfanyl-propan-1-one Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(p-tolylsulfanyl)propan-1-one CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-[(4-methylphenyl)thio]-1-propanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(p-tolylthio)propan-1-one Formula: C22H26N3OS2+ MolecularWeight: 412.59134

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H25N3OS2/c1-17-6-8-18(9-7-17)27-15-10-22(26)25-13-11-24(12-14-25)16-21-23-19-4-2-3-5-20(19)28-21/h2-9H,10-16H2,1H3/p+1