Molecule ID: 122391252

IUPAC Name: (4S)-2-(6-sulfooxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Description: The molecule is a member of the class of benzothiazoles that is Photinus luciferin in which the phenolic hydroxy group has been replaced by a sulfo group. Enzymatic derivative of firefly luciferin produced by luciferin sulfotransferase (LST) from luciferin with 3'-phosphoadenosine-5'-phosphosulfate (PAPS) as co-substrate. Not a substrate for firefly luciferase. Likely the in-vivo storage form of luciferin. It has a role as an animal metabolite. It is a 1,3-thiazolemonocarboxylic acid, a member of benzothiazoles, an imidothioate and an aryl sulfate. It derives from a Photinus luciferin. It is a conjugate acid of a firefly D-sulfoluciferin(2-).

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

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

InChI: InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/t7-/m1/s1

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: 1.6