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

• ChemBase ID: 121358
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(sc(n1)C)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1c1ccccc1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-13-10(12(14)15-2)11(16-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: PWSNIVMZHJOKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215711
• PubChem CID: 14740199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5883517
• LogD (pH = 7.4): 2.588362
• Log P: 2.588362
• Molar Refractivity: 62.2807 cm^3
• Polarizability: 25.25777 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true