4-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]oxybenzenecarbonitrile

Systemtic Name: 4-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-1-oxidanylidene-propan-2-yl]oxybenzenecarbonitrile Openeye Name: 4-[(1S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-1-methyl-2-oxo-ethoxy]benzonitrile CAS Name: 4-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-1-oxopropan-2-yl]oxybenzonitrile IUPAC Name: 4-[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]oxybenzonitrile Traditional Name: 4-[(1S)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-keto-1-methyl-ethoxy]benzonitrile Formula: C22H23N4O2S+ MolecularWeight: 407.50862

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)OC4=CC=C(C=C4)C#N

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)OC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H22N4O2S/c1-16(28-18-8-6-17(14-23)7-9-18)22(27)26-12-10-25(11-13-26)15-21-24-19-4-2-3-5-20(19)29-21/h2-9,16H,10-13,15H2,1H3/p+1/t16-/m0/s1