2-{1-imidazo[2,1-b][1,3]thiazol-6-yl-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase ID: 609249
• Molecular Formular: C14H12N4O3S
• Molecular Mass: 316.33508
• Monoisotopic Mass: 316.06301126
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1cn2c(n1)scc2)C)c1cccnc1
• InChI: InChI=1S/C14H12N4O3S/c1-17(11(13(20)21)9-3-2-4-15-7-9)12(19)10-8-18-5-6-22-14(18)16-10/h2-8,11H,1H3,(H,20,21)
• InChIKey: MHHKJVOZCPNIFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-imidazo[2,1-b][1,3]thiazol-6-yl-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: {1-imidazo[2,1-b][1,3]thiazol-6-yl-N-methylformamido}(pyridin-3-yl)acetic acid
• Synonyms: [(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)(methyl)amino](3-pyridinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.416254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0489508
• LogD (pH = 7.4): -2.5648954
• Log P: -0.35183966
• Molar Refractivity: 90.2978 cm^3
• Polarizability: 29.674864 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.1
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4