2-[4-methyl-3-(phenylmethyl)-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate

Systemtic Name: 2-[4-methyl-3-(phenylmethyl)-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate Openeye Name: 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid 2-[4-methyl-3-(phenylmethyl)-5-thiazol-3-iumyl]ethyl ester IUPAC Name: 2-(3-benzyl-4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid 2-(3-benzyl-4-methyl-thiazol-3-ium-5-yl)ethyl ester Formula: C20H19N2O4S+ MolecularWeight: 383.44086

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CC=CC=C2)CCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H19N2O4S/c1-15-19(27-14-21(15)13-16-5-3-2-4-6-16)11-12-26-20(23)17-7-9-18(10-8-17)22(24)25/h2-10,14H,11-13H2,1H3/q+1