ethyl 5-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 245420
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c1(c(nco1)C(=O)OCC)c1c(ncs1)C
• Canonical SMILES: CCOC(=O)c1ncoc1c1scnc1C
• InChI: InChI=1S/C10H10N2O3S/c1-3-14-10(13)7-8(15-4-11-7)9-6(2)12-5-16-9/h4-5H,3H2,1-2H3
• InChIKey: OIZCQZBBMPYVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-(4-methyl-1,3-thiazol-5-yl)-1,3-oxazole-4-carboxylate

Database IDs

• MDL Number: MFCD16065678
• PubChem SID: 164301330
• PubChem CID: 61633180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8153448
• LogD (pH = 7.4): 0.8153677
• Log P: 0.81536794
• Molar Refractivity: 57.767 cm^3
• Polarizability: 23.157095 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%