methyl 3-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-[[2-(3-thienyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]methyl]benzoate CAS Name: 3-[[4-[[2-(3-thiophenyl)-4-thiazolyl]methyl]-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]methyl]benzoate Traditional Name: 3-[[4-[[2-(3-thienyl)thiazol-4-yl]methyl]piperazin-4-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H24N3O2S2+ MolecularWeight: 414.56416

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CN2CC[NH+](CC2)CC3=CSC(=N3)C4=CSC=C4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CN2CC[NH+](CC2)CC3=CSC(=N3)C4=CSC=C4

InChI

InChI=1S/C21H23N3O2S2/c1-26-21(25)17-4-2-3-16(11-17)12-23-6-8-24(9-7-23)13-19-15-28-20(22-19)18-5-10-27-14-18/h2-5,10-11,14-15H,6-9,12-13H2,1H3/p+1