Molecule ID: 656685

IUPAC Name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;methanesulfonic acid;trihydrate

Description: The molecule is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.

SMILES: CS(=O)(=O)O.O.O.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1

SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[O].[O].[O].[O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][O]

InChI: InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: nan