3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 495254
• Molecular Formular: C13H16N4O2S3
• Molecular Mass: 356.48674
• Monoisotopic Mass: 356.04353877
• SMILES: n1c(scc1CC(=O)NCCC(=O)Nc1nccs1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C13H16N4O2S3/c1-2-20-13-16-9(8-22-13)7-11(19)14-4-3-10(18)17-12-15-5-6-21-12/h5-6,8H,2-4,7H2,1H3,(H,14,19)(H,15,17,18)
• InChIKey: MDHIPCIJCRCJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-({[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1301882
• LogD (pH = 7.4): 2.1300318
• Log P: 2.1302085
• Molar Refractivity: 89.6939 cm^3
• Polarizability: 33.986275 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.05
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8