Molecule ID: 5311507

IUPAC Name: 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethanol

Description: The molecule is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.

SMILES: OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1

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

InChI: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-

Molecular Properties:
- Polar Surface Area: 52.0 Ų
- LogP: 4.3