5-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-5-yl}-2-hydroxybenzamide

• ChemBase ID: 94076
• Molecular Formular: C16H11F2N3O2S
• Molecular Mass: 347.3392464
• Monoisotopic Mass: 347.05400405
• SMILES: s1c(cnc1Nc1c(cc(cc1)F)F)c1cc(c(cc1)O)C(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1ncc(s1)c1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C16H11F2N3O2S/c17-9-2-3-12(11(18)6-9)21-16-20-7-14(24-16)8-1-4-13(22)10(5-8)15(19)23/h1-7,22H,(H2,19,23)(H,20,21)
• InChIKey: WWILGKWFEHUQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-5-yl}-2-hydroxybenzamide
• IUPAC Traditional name: 5-{2-[(2,4-difluorophenyl)amino]-1,3-thiazol-5-yl}-2-hydroxybenzamide
• Synonyms: 2-(2,4-Difluorophenyl)amino-5-(salicylamid-5yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD07772046
• PubChem SID: 162080731
• PubChem CID: 40468272

CALCULATED PROPERTIES

• Acid pKa: 7.7714624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8780448
• LogD (pH = 7.4): 3.7301247
• Log P: 3.8826246
• Molar Refractivity: 85.6383 cm^3
• Polarizability: 32.63689 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench