methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 79948
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: n1c(c2ccccc2)sc(c1CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1nc(sc1C)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: IGRGQWSVDTYHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate
• Synonyms: methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)acetate

Database IDs

• CAS Number: 175136-29-5
• MDL Number: MFCD00218792
• PubChem SID: 162044711
• PubChem CID: 2775646

CALCULATED PROPERTIES

• Acid pKa: 19.611294
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4716148
• LogD (pH = 7.4): 3.4721553
• Log P: 3.4721622
• Molar Refractivity: 77.129 cm^3
• Polarizability: 26.423452 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true