2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 115893
• Molecular Formular: C13H12N2O3S
• Molecular Mass: 276.31098
• Monoisotopic Mass: 276.05686325
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H12N2O3S/c16-11(6-9-4-2-1-3-5-9)15-13-14-10(8-19-13)7-12(17)18/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
• InChIKey: MMUUNIFRSGYHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-phenylacetamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(phenylacetyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD02292910
• PubChem SID: 162101507
• PubChem CID: 20112343

CALCULATED PROPERTIES

• Acid pKa: 3.6897774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6031587
• LogD (pH = 7.4): -0.8978602
• Log P: 2.4119375
• Molar Refractivity: 71.2602 cm^3
• Polarizability: 26.849655 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.606

Product Information

• Purity: 95%