13-chloro-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene

• ChemBase ID: 126640
• Molecular Formular: C18H18ClN3S
• Molecular Mass: 343.87362
• Monoisotopic Mass: 343.09099627
• SMILES: Clc1ccc2Sc3c(N=C(c2c1)N1CCN(C)CC1)cccc3
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
• InChIKey: KAAZGXDPUNNEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-(4-methylpiperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene
• IUPAC Traditional name: dibenzothiazepine
• Synonyms: Clotiapine

Database IDs

• CAS Number: 2058-52-8
• PubChem SID: 162220970
• PubChem CID: 16351
• ATC CODE: N05AH06
• CHEMBL: 304902
• Chemspider ID: 15510
• KEGG ID: D01597
• Unique Ingredient Identifier: Z05HCY0X1T
• Wikipedia Title: Clotiapine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4166276
• LogD (pH = 7.4): 3.9242015
• Log P: 4.1490645
• Molar Refractivity: 101.5544 cm^3
• Polarizability: 37.77443 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true