4-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-4-yl}benzene-1,3-diol

• ChemBase ID: 236311
• Molecular Formular: C15H10F2N2O2S
• Molecular Mass: 320.3139064
• Monoisotopic Mass: 320.04310501
• SMILES: n1c(c2c(cc(cc2)O)O)csc1Nc1c(cc(cc1)F)F
• Canonical SMILES: Oc1ccc(c(c1)O)c1csc(n1)Nc1ccc(cc1F)F
• InChI: InChI=1S/C15H10F2N2O2S/c16-8-1-4-12(11(17)5-8)18-15-19-13(7-22-15)10-3-2-9(20)6-14(10)21/h1-7,20-21H,(H,18,19)
• InChIKey: XNERUXZCDWJLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-4-yl}benzene-1,3-diol
• IUPAC Traditional name: 4-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-4-yl}benzene-1,3-diol
• Synonyms: 4-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-4-yl}benzene-1,3-diol

Database IDs

• MDL Number: MFCD22196565
• PubChem SID: 164292221
• PubChem CID: 32374124

CALCULATED PROPERTIES

• Acid pKa: 8.477071
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.466833
• LogD (pH = 7.4): 4.4327765
• Log P: 4.467563
• Molar Refractivity: 78.3847 cm^3
• Polarizability: 30.378267 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.249

Product Information

• Purity: 95%