methyl 3-(4-methyl-1,3-thiazol-2-yl)benzoate

• ChemBase ID: 283036
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(nc(cs1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1scc(n1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-7-16-11(13-8)9-4-3-5-10(6-9)12(14)15-2/h3-7H,1-2H3
• InChIKey: OWKUDSAXXSXSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,3-thiazol-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(4-methyl-1,3-thiazol-2-yl)benzoate
• Synonyms: methyl 3-(4-methyl-1,3-thiazol-2-yl)benzoate

Database IDs

• MDL Number: MFCD20441723
• PubChem SID: 180668567
• PubChem CID: 54595589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.791286
• LogD (pH = 7.4): 2.7916512
• Log P: 2.791656
• Molar Refractivity: 72.9848 cm^3
• Polarizability: 24.555939 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%