[3-(7-bromanyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 4-(furan-2-yl)butanoate

Systemtic Name: [3-(7-bromanyl-1,3-benzothiazol-2-yl)-3-oxidanidyl-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 4-(furan-2-yl)butanoate Openeye Name: [3-(7-bromo-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-ynyl-imidazolidin-3-ium-4-yl] 4-(2-furyl)butanoate CAS Name: 4-(2-furanyl)butanoic acid [3-(7-bromo-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-ynyl-4-imidazolidin-3-iumyl] ester IUPAC Name: [3-(7-bromo-1,3-benzothiazol-2-yl)-3-oxido-1-prop-2-ynylimidazolidin-3-ium-4-yl] 4-(furan-2-yl)butanoate Traditional Name: 4-(2-furyl)butyric acid [3-(7-bromo-1,3-benzothiazol-2-yl)-3-oxido-1-propargyl-imidazolidin-3-ium-4-yl] ester Formula: C21H20BrN3O4S MolecularWeight: 490.3702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCN1CC([N+](C1)(C2=NC3=C(S2)C(=CC=C3)Br)[O-])OC(=O)CCCC4=CC=CO4

Isomeric SMILES

C#CCN1CC([N+](C1)(C2=NC3=C(S2)C(=CC=C3)Br)[O-])OC(=O)CCCC4=CC=CO4

InChI

InChI=1S/C21H20BrN3O4S/c1-2-11-24-13-18(29-19(26)10-3-6-15-7-5-12-28-15)25(27,14-24)21-23-17-9-4-8-16(22)20(17)30-21/h1,4-5,7-9,12,18H,3,6,10-11,13-14H2