2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 826424
• Molecular Formular: C12H13N3OS2
• Molecular Mass: 279.38112
• Monoisotopic Mass: 279.05000405
• SMILES: c1(nc(sc1)SC)C(=O)NCCc1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C12H13N3OS2/c1-17-12-15-10(8-18-12)11(16)14-7-5-9-4-2-3-6-13-9/h2-4,6,8H,5,7H2,1H3,(H,14,16)
• InChIKey: NOBWWSYVSMJFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[2-(pyridin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylthio)-N-[2-(2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.243415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.185961
• LogD (pH = 7.4): 2.229373
• Log P: 2.2299578
• Molar Refractivity: 73.7346 cm^3
• Polarizability: 28.271868 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -4.43
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4