(1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 81713
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(=O)O/N=C(/CS)\C
• Canonical SMILES: SC/C(=N/OC(=O)c1c(C)onc1c1ccccc1)/C
• InChI: InChI=1S/C14H14N2O3S/c1-9(8-20)15-19-14(17)12-10(2)18-16-13(12)11-6-4-3-5-7-11/h3-7,20H,8H2,1-2H3
• InChIKey: ILSJVDAQPJBZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: (1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• Synonyms: 2-({[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]oxy}imino)propane-1-thiol

Database IDs

• MDL Number: MFCD00178508
• PubChem SID: 162068832
• PubChem CID: 9582184

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.1348977
• Log P: 3.1365747
• Molar Refractivity: 79.0236 cm^3
• Polarizability: 30.923597 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.779879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.136543