2-(4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)acetic acid

• ChemBase ID: 244577
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: n1(c(=O)scc1C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(C)csc1=O
• InChI: InChI=1S/C6H7NO3S/c1-4-3-11-6(10)7(4)2-5(8)9/h3H,2H2,1H3,(H,8,9)
• InChIKey: RUXSNFPDNUJKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-oxo-2,3-dihydro-1,3-thiazol-3-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2-oxo-1,3-thiazol-3-yl)acetic acid
• Synonyms: (4-methyl-2-oxo-1,3-thiazol-3(2H)-yl)acetic acid

Database IDs

• MDL Number: MFCD06380390
• PubChem SID: 164300487
• PubChem CID: 2468238

CALCULATED PROPERTIES

• Acid pKa: 3.5128603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.709566
• LogD (pH = 7.4): -3.1017632
• Log P: 0.2697415
• Molar Refractivity: 41.7319 cm^3
• Polarizability: 15.749866 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.508

Product Information

• Purity: 95%