methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 815604
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: s1c(nc(c1C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)c1sc(nc1C)c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-8-10(12(14)15-2)16-11(13-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: VHJZCEJBOOOTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: methyl 4-methyl-2-phenylthiazole-5-carboxylate

Database IDs

• CAS Number: 189271-66-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9240923
• LogD (pH = 7.4): 2.9240954
• Log P: 2.9240954
• Molar Refractivity: 72.7689 cm^3
• Polarizability: 24.58355 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%