2-{[2-oxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]sulfanyl}benzoic acid

• ChemBase ID: 230765
• Molecular Formular: C17H13NO5S
• Molecular Mass: 343.35382
• Monoisotopic Mass: 343.05144352
• SMILES: N1c2cc(C(=O)CSc3c(C(=O)O)cccc3)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22)
• InChIKey: GBJZPLHMIXXTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[2-oxo-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)ethyl]sulfanyl}benzoic acid
• Synonyms: 2-[2-Oxo-2-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethylsulfanyl]-benzoic acid

Database IDs

• MDL Number: MFCD03949352
• PubChem SID: 164286675
• PubChem CID: 2341516

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.396879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12925608
• LogD (pH = 7.4): -1.4424337
• Log P: 1.9613024
• Molar Refractivity: 90.8895 cm^3
• Polarizability: 33.913704 Å^3
• Polar Surface Area: 92.7 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%