2-(2-acetamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 113484
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)C
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)C
• InChI: InChI=1S/C7H8N2O3S/c1-4(10)8-7-9-5(3-13-7)2-6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: KCOJFJKNUZUGHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-acetamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-Acetylamino-thiazol-4-yl)-acetic acid

Database IDs

• CAS Number: 202408-30-8
• MDL Number: MFCD01325999
• PubChem SID: 162097995
• PubChem CID: 1133014

CALCULATED PROPERTIES

• Acid pKa: 3.6554856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2643454
• LogD (pH = 7.4): -2.7454782
• Log P: 0.57759756
• Molar Refractivity: 46.5383 cm^3
• Polarizability: 17.397547 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.144

Product Information

• Purity: 95+%