5-(dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 253804
• Molecular Formular: C7H7N3OS2
• Molecular Mass: 213.27998
• Monoisotopic Mass: 213.00305386
• SMILES: c1(c2oc(nn2)S)c(nc(s1)C)C
• Canonical SMILES: Sc1nnc(o1)c1sc(nc1C)C
• InChI: InChI=1S/C7H7N3OS2/c1-3-5(13-4(2)8-3)6-9-10-7(12)11-6/h1-2H3,(H,10,12)
• InChIKey: PKPQBNRJCZXHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09396734
• PubChem SID: 164309714
• PubChem CID: 17480855

CALCULATED PROPERTIES

• Acid pKa: 6.8421965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6482133
• LogD (pH = 7.4): 0.058053654
• Log P: 0.66684675
• Molar Refractivity: 63.593 cm^3
• Polarizability: 20.190802 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%