10-(2-chloroacetyl)-10H-5λ4,10-phenothiazin-5-one

• ChemBase ID: 123580
• Molecular Formular: C14H10ClNO2S
• Molecular Mass: 291.7527
• Monoisotopic Mass: 291.01207725
• SMILES: S1(=O)c2c(N(c3c1cccc3)C(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)N1c2ccccc2S(=O)c2c1cccc2
• InChI: InChI=1S/C14H10ClNO2S/c15-9-14(17)16-10-5-1-3-7-12(10)19(18)13-8-4-2-6-11(13)16/h1-8H,9H2
• InChIKey: WJBQMMMWOFZWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2-chloroacetyl)-10H-5λ^4,10-phenothiazin-5-one
• IUPAC Traditional name: 10-(2-chloroacetyl)-5λ^4,10-phenothiazin-5-one
• Synonyms: 2-chloro-1-(5-oxido-10H-phenothiazin-10-yl)ethanone

Database IDs

• PubChem SID: 162217933
• PubChem CID: 49651898

CALCULATED PROPERTIES

• Acid pKa: 15.432692
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.111686
• LogD (pH = 7.4): 2.111686
• Log P: 2.111686
• Molar Refractivity: 76.5655 cm^3
• Polarizability: 29.645084 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true