5-(4-isothiocyanatophenyl)-1,3-oxazole

• ChemBase ID: 80637
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: n1coc(c1)c1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C10H6N2OS/c14-7-12-9-3-1-8(2-4-9)10-5-11-6-13-10/h1-6H
• InChIKey: DPYNECHAXAYCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-isothiocyanatophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-isothiocyanatophenyl)-1,3-oxazole
• Synonyms: 4-(1,3-oxazol-5-yl)phenyl isothiocyanate

Database IDs

• CAS Number: 321309-41-5
• MDL Number: MFCD02681963
• PubChem SID: 162067757
• PubChem CID: 2776417

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.504182
• LogD (pH = 7.4): 2.5041888
• Log P: 2.504189
• Molar Refractivity: 58.844 cm^3
• Polarizability: 22.977957 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true