(2S)-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)propanamide

Systemtic Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)propanamide Openeye Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)propanamide CAS Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)-1-piperazin-1-iumyl]-N-(3-nitrophenyl)propanamide IUPAC Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)propanamide Traditional Name: (2S)-2-[4-(1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)propionamide Formula: C20H22N5O3S+ MolecularWeight: 412.48538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])[NH+]2CCN(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])[NH+]2CCN(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H21N5O3S/c1-14(19(26)21-15-5-4-6-16(13-15)25(27)28)23-9-11-24(12-10-23)20-22-17-7-2-3-8-18(17)29-20/h2-8,13-14H,9-12H2,1H3,(H,21,26)/p+1/t14-/m0/s1