Molecule ID: 53477654

IUPAC Name: (2R,5Z)-4-methyl-5-(2-phosphonatooxyethylidene)-2H-1,3-thiazole-2-carboxylate

Description: The molecule is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) and an organophosphate oxoanion. It is a conjugate base of a 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate.

SMILES: CC1=N[C@@H](C(=O)[O-])S/C1=C\COP(=O)([O-])[O-]

SELFIES: [C][C][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][S][/C][Ring1][Branch2][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

InChI: InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2,6H,3H2,1H3,(H,9,10)(H2,11,12,13)/p-3/b5-2-/t6-/m1/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: -0.7