(9Z)-2-chloro-9-[3-(dimethylamino)propylidene]-9H-10λ6-thioxanthene-10,10-dione; oxalic acid

• ChemBase ID: 164708
• Molecular Formular: C20H20ClNO6S
• Molecular Mass: 437.8939
• Monoisotopic Mass: 437.06998605
• SMILES: c1ccc2c(c1)/C(=C/CCN(C)C)/c1c(S2(=O)=O)ccc(c1)Cl.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CC/C=C\1/c2ccccc2S(=O)(=O)c2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H18ClNO2S.C2H2O4/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)23(21,22)18-10-9-13(19)12-16(14)18;3-1(4)2(5)6/h3-4,6-10,12H,5,11H2,1-2H3;(H,3,4)(H,5,6)/b14-7-
• InChIKey: CMTQDRXXDMVJSX-KIUKIJHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-2-chloro-9-[3-(dimethylamino)propylidene]-9H-10λ^6-thioxanthene-10,10-dione; oxalic acid
• IUPAC Traditional name: (9Z)-2-chloro-9-[3-(dimethylamino)propylidene]-10λ^6-thioxanthene-10,10-dione; oxalic acid
• Synonyms: (Z)-3-(2-Chloro-10,10-dioxido-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamineOxalate; 3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine S,S-Dioxide Oxalate; Chlorprothixene Sulfone Oxalate

Database IDs

• PubChem SID: 162258843
• PubChem CID: 71314843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0601757
• LogD (pH = 7.4): 2.8274498
• Log P: 3.8320515
• Molar Refractivity: 105.506 cm^3
• Polarizability: 37.926254 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C424860

A metabolite of Chlorprothixene (C424850).

REFERENCES

• Prakash, C., et al.: Drug Metab. Dispos., 25, 863 (1997)
• Aravagiri, M., et al.: J. Pharm. Biomed. Anal., 26, 301 (1997)