4-methylbenzoic acid; 2-[4-oxidanylidene-2-phenylazanyl-3-(3-phenylpropyl)-1,3-thiazol-3-ium-5-yl]ethanamide

Systemtic Name: 4-methylbenzoic acid; 2-[4-oxidanylidene-2-phenylazanyl-3-(3-phenylpropyl)-1,3-thiazol-3-ium-5-yl]ethanamide Openeye Name: 2-[2-anilino-4-oxo-3-(3-phenylpropyl)thiazol-3-ium-5-yl]acetamide; 4-methylbenzoic acid CAS Name: 2-[2-anilino-4-oxo-3-(3-phenylpropyl)-5-thiazol-3-iumyl]acetamide; 4-methylbenzoic acid IUPAC Name: 2-[2-anilino-4-oxo-3-(3-phenylpropyl)-1,3-thiazol-3-ium-5-yl]acetamide; 4-methylbenzoic acid Traditional Name: 2-[2-anilino-4-keto-3-(3-phenylpropyl)-2-thiazolin-3-ium-5-yl]acetamide; p-toluic acid Formula: C28H30N3O4S+ MolecularWeight: 504.6205

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)CCC[N+]2=C(SC(C2=O)CC(=O)N)NC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O.C1=CC=C(C=C1)CCC[N+]2=C(SC(C2=O)CC(=O)N)NC3=CC=CC=C3

InChI

InChI=1S/C20H21N3O2S.C8H8O2/c21-18(24)14-17-19(25)23(13-7-10-15-8-3-1-4-9-15)20(26-17)22-16-11-5-2-6-12-16;1-6-2-4-7(5-3-6)8(9)10/h1-6,8-9,11-12,17H,7,10,13-14H2,(H2,21,24);2-5H,1H3,(H,9,10)/p+1