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

Systemtic Name: 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate Openeye Name: 2-(4-methylthiazol-3-ium-5-yl)ethyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid 2-(4-methyl-5-thiazol-3-iumyl)ethyl ester IUPAC Name: 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid 2-(4-methylthiazol-3-ium-5-yl)ethyl ester Formula: C13H13N2O4S+ MolecularWeight: 293.31832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H12N2O4S/c1-9-12(20-8-14-9)5-6-19-13(16)10-3-2-4-11(7-10)15(17)18/h2-4,7-8H,5-6H2,1H3/p+1