Molecule ID: 42626469

IUPAC Name: (5E)-4-methyl-5-(2-phosphonooxyethylidene)-2H-1,3-thiazole-2-carboxylic acid

Description: The molecule is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).

SMILES: CC1=NC(C(=O)O)S/C1=C/COP(=O)(O)O

SELFIES: [C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][/C][Ring1][Branch2][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O][O]

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)/b5-2+

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: -1.2