2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)benzamide

• ChemBase ID: 367163
• Molecular Formular: C15H13ClN4O2S
• Molecular Mass: 348.80732
• Monoisotopic Mass: 348.04477436
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H13ClN4O2S/c16-11-4-2-1-3-10(11)13(21)17-5-6-18-14(22)12-9-20-7-8-23-15(20)19-12/h1-4,7-9H,5-6H2,(H,17,21)(H,18,22)
• InChIKey: PPVLWHPNTMFPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{imidazo[2,1-b][1,3]thiazol-6-ylformamido}ethyl)benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7334669
• LogD (pH = 7.4): 1.7334986
• Log P: 1.7334993
• Molar Refractivity: 99.9844 cm^3
• Polarizability: 32.92939 Å^3
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.84
• Polar Surface Area: 75.5 Å^2
• Rotatable Bonds: 5