Molecule ID: 14977771

IUPAC Name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-6-methylsulfonyl-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

Description: The molecule is a pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is a pyrazolopyrazole, an oxime O-ether, a member of 1,3-thiazoles, a sulfone, an amino acid and a monocarboxylic acid amide.

SMILES: C=CCO/N=C(\C(O)=N[C@H]1CN2CC(S(C)(=O)=O)=C(C(=O)O)N2C1=O)c1csc(=N)[nH]1

SELFIES: [C][=C][C][O][/N][=C][Branch2][Ring2][Ring2][\C][Branch1][C][O][=N][C@H1][C][N][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][C][Ring1][#C][=O][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]

InChI: InChI=1S/C16H18N6O7S2/c1-3-4-29-20-11(9-7-30-16(17)19-9)13(23)18-8-5-21-6-10(31(2,27)28)12(15(25)26)22(21)14(8)24/h3,7-8H,1,4-6H2,2H3,(H2,17,19)(H,18,23)(H,25,26)/b20-11-/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: -2.7