2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-morpholin-4-yl-3-nitro-benzoate

Systemtic Name: 2-(4-methyl-1,3-thiazol-3-ium-5-yl)ethyl 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: 2-(4-methylthiazol-3-ium-5-yl)ethyl 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-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 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid 2-(4-methylthiazol-3-ium-5-yl)ethyl ester Formula: C17H20N3O5S+ MolecularWeight: 378.4228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[NH+]1)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(SC=[NH+]1)CCOC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C17H19N3O5S/c1-12-16(26-11-18-12)4-7-25-17(21)13-2-3-14(15(10-13)20(22)23)19-5-8-24-9-6-19/h2-3,10-11H,4-9H2,1H3/p+1