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

Systemtic Name: 4-[5-[(2-methoxy-5-methyl-phenyl)amino]-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Openeye Name: 4-[5-(2-methoxy-5-methyl-anilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid CAS Name: 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid IUPAC Name: 4-[5-(2-methoxy-5-methylanilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Traditional Name: 4-[5-(2-methoxy-5-methyl-anilino)-3-phenyl-1,3,4-thiadiazol-3-ium-2-yl]benzoic acid Formula: C23H20N3O3S+ MolecularWeight: 418.4882

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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)C4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(C=C1)OC)NC2=N[N+](=C(S2)C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C23H19N3O3S/c1-15-8-13-20(29-2)19(14-15)24-23-25-26(18-6-4-3-5-7-18)21(30-23)16-9-11-17(12-10-16)22(27)28/h3-14H,1-2H3,(H-,24,25,27,28)/p+1