4-{5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenol

• ChemBase ID: 250168
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: n1c(noc1Cc1nc(cs1)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)Cc1scc(n1)C
• InChI: InChI=1S/C13H11N3O2S/c1-8-7-19-12(14-8)6-11-15-13(16-18-11)9-2-4-10(17)5-3-9/h2-5,7,17H,6H2,1H3
• InChIKey: BYQSWWUCVJLZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenol
• Synonyms: 4-{5-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl}phenol

Database IDs

• MDL Number: MFCD07339529
• PubChem SID: 164306078
• PubChem CID: 7130747

CALCULATED PROPERTIES

• Acid pKa: 8.9883375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0623393
• LogD (pH = 7.4): 3.051917
• Log P: 3.062938
• Molar Refractivity: 82.5058 cm^3
• Polarizability: 27.238394 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%