(2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxidanylidenepiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxidanylidenepiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-ium-1-yl)propanamide CAS Name: (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxo-1-piperazin-1-iumyl)propanamide IUPAC Name: (2S)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-oxopiperazin-1-ium-1-yl)propanamide Traditional Name: (2S)-2-(3-ketopiperazin-1-ium-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propionamide Formula: C21H23N4O2S+ MolecularWeight: 395.49792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)C(C)[NH+]4CCNC(=O)C4

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)[C@H](C)[NH+]4CCNC(=O)C4

InChI

InChI=1S/C21H22N4O2S/c1-13-3-8-17-18(11-13)28-21(24-17)15-4-6-16(7-5-15)23-20(27)14(2)25-10-9-22-19(26)12-25/h3-8,11,14H,9-10,12H2,1-2H3,(H,22,26)(H,23,27)/p+1/t14-/m0/s1