2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 228388
• Molecular Formular: C21H15NO3S2
• Molecular Mass: 393.4787
• Monoisotopic Mass: 393.04933535
• SMILES: N1(c2c(Sc3c1cccc3)cccc2)C(=O)CSc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCC(=O)N1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C21H15NO3S2/c23-20(13-26-17-10-4-1-7-14(17)21(24)25)22-15-8-2-5-11-18(15)27-19-12-6-3-9-16(19)22/h1-12H,13H2,(H,24,25)
• InChIKey: WLLYJAYQYUTTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-oxo-2-(phenothiazin-10-yl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-(2-Oxo-2-phenothiazin-10-yl-ethylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD02753003
• PubChem SID: 164284298
• PubChem CID: 2385059

CALCULATED PROPERTIES

• Acid pKa: 3.394483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5046766
• LogD (pH = 7.4): 1.1932212
• Log P: 4.597525
• Molar Refractivity: 110.1022 cm^3
• Polarizability: 42.062447 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.952

Product Information

• Purity: 95%