ethyl 4-methyl-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl-(phenylmethyl)amino]-1,3-thiazole-5-carboxylate

Systemtic Name: ethyl 4-methyl-2-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl-(phenylmethyl)amino]-1,3-thiazole-5-carboxylate Openeye Name: ethyl 2-[benzyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4-methyl-thiazole-5-carboxylate CAS Name: 4-methyl-2-[[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-(phenylmethyl)amino]-5-thiazolecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[benzyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate Traditional Name: 2-[benzyl-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]amino]-4-methyl-thiazole-5-carboxylic acid ethyl ester Formula: C21H21N3O4S2 MolecularWeight: 443.53914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(S1)N(CC2=CC=CC=C2)C(=O)CSC3=CC=CC=[N+]3[O-])C

Isomeric SMILES

CCOC(=O)C1=C(N=C(S1)N(CC2=CC=CC=C2)C(=O)CSC3=CC=CC=[N+]3[O-])C

InChI

InChI=1S/C21H21N3O4S2/c1-3-28-20(26)19-15(2)22-21(30-19)23(13-16-9-5-4-6-10-16)17(25)14-29-18-11-7-8-12-24(18)27/h4-12H,3,13-14H2,1-2H3