2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(1H-indol-4-ylmethyl)acetamide

• ChemBase ID: 580557
• Molecular Formular: C16H17N3OS2
• Molecular Mass: 331.45568
• Monoisotopic Mass: 331.08130418
• SMILES: n1c(scc1CC(=O)NCc1c2c([nH]cc2)ccc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3OS2/c1-2-21-16-19-12(10-22-16)8-15(20)18-9-11-4-3-5-14-13(11)6-7-17-14/h3-7,10,17H,2,8-9H2,1H3,(H,18,20)
• InChIKey: CCSDNPWNHZALIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(1H-indol-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-(1H-indol-4-ylmethyl)acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-(1H-indol-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4610858
• LogD (pH = 7.4): 3.4611027
• Log P: 3.461103
• Molar Refractivity: 91.65 cm^3
• Polarizability: 36.382236 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.73
• LOG S: -3.95
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6