Molecule ID: 135814272

IUPAC Name: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

Description: The molecule is the conjugate base of Photinus luciferin; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of an ent-Photinus luciferin(1-).

SMILES: O=C(O)[C@H]1CSC(c2nc3ccc([O-])cc3s2)=N1

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

InChI: InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1

Molecular Properties:
- Polar Surface Area: 139.0 Ų
- LogP: 2.9