(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

Systemtic Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one Openeye Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one CAS Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-(3-nitrophenyl)-2-propen-1-one IUPAC Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one Traditional Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one Formula: C21H21N4O3S+ MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C=CC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)/C=C/C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H20N4O3S/c26-21(9-8-16-4-3-5-17(14-16)25(27)28)24-12-10-23(11-13-24)15-20-22-18-6-1-2-7-19(18)29-20/h1-9,14H,10-13,15H2/p+1/b9-8+