2-(2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 725266
• Molecular Formular: C13H15N3O3S3
• Molecular Mass: 357.4715
• Monoisotopic Mass: 357.02755436
• SMILES: c1(nc(sc1)CCNC(=O)Cc1nc(sc1)SCC)C(=O)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C13H15N3O3S3/c1-2-20-13-15-8(6-22-13)5-10(17)14-4-3-11-16-9(7-21-11)12(18)19/h6-7H,2-5H2,1H3,(H,14,17)(H,18,19)
• InChIKey: NSHOSDZTNARAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[2-({[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}amino)ethyl]-1,3-thiazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.181183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07459461
• LogD (pH = 7.4): -1.0748813
• Log P: 2.374746
• Molar Refractivity: 86.6825 cm^3
• Polarizability: 33.32749 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.28
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 8