2-[carboxymethyl-[3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)phenyl]amino]ethanoic acid

Systemtic Name: 2-[carboxymethyl-[3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)phenyl]amino]ethanoic acid Openeye Name: 2-[N-(carboxymethyl)-3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)anilino]acetic acid CAS Name: 2-[N-(carboxymethyl)-3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)anilino]acetic acid IUPAC Name: 2-[N-(carboxymethyl)-3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)anilino]acetic acid Traditional Name: 2-[N-(carboxymethyl)-3-(3-methyl-1,3-benzothiazol-3-ium-5-yl)anilino]acetic acid Formula: C18H17N2O4S+ MolecularWeight: 357.40358

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CSC2=C1C=C(C=C2)C3=CC(=CC=C3)N(CC(=O)O)CC(=O)O

Isomeric SMILES

C[N+]1=CSC2=C1C=C(C=C2)C3=CC(=CC=C3)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C18H16N2O4S/c1-19-11-25-16-6-5-13(8-15(16)19)12-3-2-4-14(7-12)20(9-17(21)22)10-18(23)24/h2-8,11H,9-10H2,1H3,(H-,21,22,23,24)/p+1