(2S,3R)-2-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide

• ChemBase ID: 594227
• Molecular Formular: C16H15FN4O3S
• Molecular Mass: 362.3787032
• Monoisotopic Mass: 362.08488958
• SMILES: n12c(C(=O)N[C@H](C(=O)N)[C@H](O)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1ccccc1F)O
• InChI: InChI=1S/C16H15FN4O3S/c1-8(22)13(14(18)23)20-15(24)12-7-25-16-19-11(6-21(12)16)9-4-2-3-5-10(9)17/h2-8,13,22H,1H3,(H2,18,23)(H,20,24)/t8-,13+/m1/s1
• InChIKey: PSBKQNSEDVXIRM-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.269985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5715704
• LogD (pH = 7.4): 0.5728001
• Log P: 0.57281584
• Molar Refractivity: 100.7088 cm^3
• Polarizability: 34.727173 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.93
• LOG S: -4.34
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 5