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

• ChemBase ID: 117441
• Molecular Formular: C10H8N4O3S
• Molecular Mass: 264.26052
• Monoisotopic Mass: 264.03171114
• SMILES: c1(NC(=O)c2nccnc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1cnccn1
• InChI: InChI=1S/C10H8N4O3S/c15-8(16)3-6-5-18-10(13-6)14-9(17)7-4-11-1-2-12-7/h1-2,4-5H,3H2,(H,15,16)(H,13,14,17)
• InChIKey: ZZFJFAGYWGCHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049141
• PubChem SID: 162102515
• PubChem CID: 16776693

CALCULATED PROPERTIES

• Acid pKa: 3.1272342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.964595
• LogD (pH = 7.4): -3.1623137
• Log P: 0.3822775
• Molar Refractivity: 62.523 cm^3
• Polarizability: 23.347963 Å^3
• Polar Surface Area: 105.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.79047

Product Information

• Purity: 95+%