2-[4-(1,3-thiazole-4-amido)phenyl]acetic acid

• ChemBase ID: 277745
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1(C(=O)Nc2ccc(CC(=O)O)cc2)ncsc1
• Canonical SMILES: O=C(c1ncsc1)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C12H10N2O3S/c15-11(16)5-8-1-3-9(4-2-8)14-12(17)10-6-18-7-13-10/h1-4,6-7H,5H2,(H,14,17)(H,15,16)
• InChIKey: KGSPMNXJFWXUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-thiazole-4-amido)phenyl]acetic acid
• IUPAC Traditional name: [4-(1,3-thiazole-4-amido)phenyl]acetic acid
• Synonyms: 2-[4-(1,3-thiazole-4-amido)phenyl]acetic acid

Database IDs

• MDL Number: MFCD17616834
• PubChem SID: 164333655
• PubChem CID: 54594733

CALCULATED PROPERTIES

• Acid pKa: 3.404353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3359963
• LogD (pH = 7.4): -1.6545439
• Log P: 1.747522
• Molar Refractivity: 67.7355 cm^3
• Polarizability: 25.005913 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%