N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase ID: 476177
• Molecular Formular: C16H14ClN3O2S2
• Molecular Mass: 379.88426
• Monoisotopic Mass: 379.02159638
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNC(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H14ClN3O2S2/c17-12-3-1-2-11(8-12)10-23-6-4-18-14(21)13-9-19-16-20(15(13)22)5-7-24-16/h1-3,5,7-9H,4,6,10H2,(H,18,21)
• InChIKey: PVWUVSGWPLZXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9082992
• LogD (pH = 7.4): 2.9082992
• Log P: 2.9082992
• Molar Refractivity: 99.201 cm^3
• Polarizability: 38.0004 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.67
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 6