Molecule ID: 19662

IUPAC Name: 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

Description: The molecule is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has a role as a herbicide and a synthetic auxin. It is a member of benzothiazoles, a monocarboxylic acid and an organochlorine pesticide. It is a conjugate acid of a benazolin(1-).

SMILES: O=C(O)Cn1c(=O)sc2cccc(Cl)c21

SELFIES: [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O]

InChI: InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)

Molecular Properties:
- Polar Surface Area: 82.9 Ų
- LogP: 2.1