Molecule ID: 15235341

IUPAC Name: 7-(2-amino-2-carboxyethyl)-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid

Description: The molecule is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.

SMILES: NC(Cc1cc(O)c2c(c1)SCC(C(=O)O)=N2)C(=O)O

SELFIES: [N][C][Branch2][Ring1][N][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6,15H,1,4,13H2,(H,16,17)(H,18,19)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -2.1