Molecule ID: 4105309

IUPAC Name: 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate

Description: The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid. It is a conjugate base of a primuline (acid form).

SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(N)cc5)sc4c3)sc2c1S(=O)(=O)[O-]

SELFIES: [C][C][=C][C][=C][N][=C][Branch2][Ring1][O][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][Ring1][N][=C][Ring1][S][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

InChI: InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)/p-1

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 4.5