2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate

• ChemBase ID: 129874
• Molecular Formular: C23H28ClN3O2S
• Molecular Mass: 446.00532
• Monoisotopic Mass: 445.15907583
• SMILES: CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)Cl
• Canonical SMILES: CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
• InChI: InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
• InChIKey: AIUHRQHVWSUTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate
• IUPAC Traditional name: thiopropazate
• Brand Name: Artalan, Dartal, Dartalan, Dartan
• Synonyms: Thiopropazate

Database IDs

• CAS Number: 84-06-0
• PubChem SID: 162224160
• PubChem CID: 6762
• CHEBI ID: 59119
• ATC CODE: N05AB05
• Chemspider ID: 6504
• KEGG ID: D09216
• Unique Ingredient Identifier: 0JFY081Q2X
• Wikipedia Title: Thiopropazate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7626876
• LogD (pH = 7.4): 3.5129807
• Log P: 4.1331434
• Molar Refractivity: 125.2502 cm^3
• Polarizability: 48.573795 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true