4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butanoate

Systemtic Name: 4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butanoate Openeye Name: 4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butanoate CAS Name: 4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butanoate IUPAC Name: 4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butanoate Traditional Name: 4-(2-methyl-5-phenyl-1,3-benzothiazol-3-ium-3-yl)butyrate Formula: C18H17NO2S MolecularWeight: 311.39808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCC(=O)[O-]

Isomeric SMILES

CC1=[N+](C2=C(S1)C=CC(=C2)C3=CC=CC=C3)CCCC(=O)[O-]

InChI

InChI=1S/C18H17NO2S/c1-13-19(11-5-8-18(20)21)16-12-15(9-10-17(16)22-13)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3