methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate Openeye Name: methyl 2-[4-[(2-methylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate CAS Name: 2-[4-[(2-methyl-4-thiazolyl)methyl]-1-piperazin-4-iumyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-[(2-methylthiazol-4-yl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoic acid methyl ester Formula: C17H21N4O4S+ MolecularWeight: 377.43804

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N4O4S/c1-12-18-13(11-26-12)10-19-5-7-20(8-6-19)16-4-3-14(21(23)24)9-15(16)17(22)25-2/h3-4,9,11H,5-8,10H2,1-2H3/p+1