2-(5-amino-2-fluorophenyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 272697
• Molecular Formular: C9H11FN2O2S
• Molecular Mass: 230.2592432
• Monoisotopic Mass: 230.05252682
• SMILES: S1(=O)(=O)N(c2cc(N)ccc2F)CCC1
• Canonical SMILES: Nc1ccc(c(c1)N1CCCS1(=O)=O)F
• InChI: InChI=1S/C9H11FN2O2S/c10-8-3-2-7(11)6-9(8)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
• InChIKey: DKVNISKJNLPACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(5-amino-2-fluorophenyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 3-(1,1-dioxidoisothiazolidin-2-yl)-4-fluoroaniline

Database IDs

• MDL Number: MFCD09815082
• PubChem SID: 164328607
• PubChem CID: 24688542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08339347
• LogD (pH = 7.4): -0.07563872
• Log P: -0.07553894
• Molar Refractivity: 55.5749 cm^3
• Polarizability: 21.344175 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%