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

Systemtic Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one Openeye Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one CAS Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-(4-bromophenyl)-2-propen-1-one IUPAC Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one Traditional Name: (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(4-bromophenyl)prop-2-en-1-one Formula: C21H21BrN3OS+ MolecularWeight: 443.37994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20BrN3OS/c22-17-8-5-16(6-9-17)7-10-21(26)25-13-11-24(12-14-25)15-20-23-18-3-1-2-4-19(18)27-20/h1-10H,11-15H2/p+1/b10-7+