3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine

• ChemBase ID: 121159
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(c(onc1C)/C=C/c1cscc1)N
• Canonical SMILES: Cc1noc(c1N)/C=C/c1cscc1
• InChI: InChI=1S/C10H10N2OS/c1-7-10(11)9(13-12-7)3-2-8-4-5-14-6-8/h2-6H,11H2,1H3/b3-2+
• InChIKey: WOBHKKKPNIPIBE-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine
• IUPAC Traditional name: 3-methyl-5-[(E)-2-(thiophen-3-yl)ethenyl]-1,2-oxazol-4-amine
• Synonyms: (E)-3-methyl-5-(2-(thiophen-3-yl)vinyl)isoxazol-4-amine

Database IDs

• PubChem SID: 162215512
• PubChem CID: 60175470

CALCULATED PROPERTIES

• Acid pKa: 19.931076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.680505
• LogD (pH = 7.4): 1.6805193
• Log P: 1.6805196
• Molar Refractivity: 59.23 cm^3
• Polarizability: 21.054567 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true