(2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-4-methanesulfonylbutanoic acid

• ChemBase ID: 427593
• Molecular Formular: C11H13N3O5S2
• Molecular Mass: 331.36802
• Monoisotopic Mass: 331.02966253
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N[C@H](C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C11H13N3O5S2/c1-21(18,19)5-2-7(10(16)17)12-9(15)8-6-14-3-4-20-11(14)13-8/h3-4,6-7H,2,5H2,1H3,(H,12,15)(H,16,17)/t7-/m0/s1
• InChIKey: KKJNQKBKPWMHGO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: (2S)-2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}-4-methanesulfonylbutanoic acid
• Synonyms: (2S)-2-[(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)amino]-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4927223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3228502
• LogD (pH = 7.4): -4.6967106
• Log P: -1.3169907
• Molar Refractivity: 86.2918 cm^3
• Polarizability: 29.030169 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.54
• LOG S: -2.08
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 6