N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 655517
• Molecular Formular: C13H14N4O2S2
• Molecular Mass: 322.40586
• Monoisotopic Mass: 322.05581771
• SMILES: c12nc(CC(=O)N(Cc3nccs3)CCO)cn1ccs2
• Canonical SMILES: OCCN(C(=O)Cc1cn2c(n1)scc2)Cc1nccs1
• InChI: InChI=1S/C13H14N4O2S2/c18-4-2-16(9-11-14-1-5-20-11)12(19)7-10-8-17-3-6-21-13(17)15-10/h1,3,5-6,8,18H,2,4,7,9H2
• InChIKey: JYJSKNGCSYTITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-(2-hydroxyethyl)-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20986213
• LogD (pH = 7.4): 0.22341369
• Log P: 0.22358921
• Molar Refractivity: 91.5039 cm^3
• Polarizability: 30.504494 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -1.64
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 6