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

• ChemBase ID: 94077
• Molecular Formular: C16H12FN3O2S
• Molecular Mass: 329.3487832
• Monoisotopic Mass: 329.06342586
• SMILES: s1c(cnc1Nc1cccc(c1)F)c1cc(c(cc1)O)C(=O)N
• Canonical SMILES: Fc1cccc(c1)Nc1ncc(s1)c1ccc(c(c1)C(=O)N)O
• InChI: InChI=1S/C16H12FN3O2S/c17-10-2-1-3-11(7-10)20-16-19-8-14(23-16)9-4-5-13(21)12(6-9)15(18)22/h1-8,21H,(H2,18,22)(H,19,20)
• InChIKey: BGDFKBBLHSGXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07772047
• PubChem SID: 162080732
• PubChem CID: 40468273

CALCULATED PROPERTIES

• Acid pKa: 7.7728586
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7351384
• LogD (pH = 7.4): 3.5878432
• Log P: 3.7399228
• Molar Refractivity: 85.4219 cm^3
• Polarizability: 32.89943 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