3-(chloromethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole

• ChemBase ID: 238548
• Molecular Formular: C7H6ClN3OS
• Molecular Mass: 215.66004
• Monoisotopic Mass: 214.99201051
• SMILES: c1(c2c(ncs2)C)nc(no1)CCl
• Canonical SMILES: ClCc1noc(n1)c1scnc1C
• InChI: InChI=1S/C7H6ClN3OS/c1-4-6(13-3-9-4)7-10-5(2-8)11-12-7/h3H,2H2,1H3
• InChIKey: NYKGFBWDZHIKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD10693766
• PubChem SID: 164294458
• PubChem CID: 43120212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5913216
• LogD (pH = 7.4): 1.59133
• Log P: 1.5913302
• Molar Refractivity: 60.7373 cm^3
• Polarizability: 19.093077 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%