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

Systemtic Name: methyl 4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[4-[(2-methylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2-methyl-4-thiazolyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(2-methylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid methyl ester Formula: C17H22N3O4S2+ MolecularWeight: 396.50428

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CS1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=NC(=CS1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C17H21N3O4S2/c1-13-18-15(12-25-13)11-19-7-9-20(10-8-19)26(22,23)16-5-3-14(4-6-16)17(21)24-2/h3-6,12H,7-11H2,1-2H3/p+1