4-[5-[(2-methoxy-5-methyl-phenyl)amino]-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid

Systemtic Name: 4-[5-[(2-methoxy-5-methyl-phenyl)amino]-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Openeye Name: 4-[5-(2-methoxy-5-methyl-anilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid CAS Name: 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid IUPAC Name: 4-[5-(2-methoxy-5-methylanilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Traditional Name: 4-[5-(2-methoxy-5-methyl-anilino)-3-methyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Formula: C18H18N3O3S+ MolecularWeight: 356.41882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C18H17N3O3S/c1-11-4-9-15(24-3)14(10-11)19-18-20-21(2)16(25-18)12-5-7-13(8-6-12)17(22)23/h4-10H,1-3H3,(H-,19,20,22,23)/p+1