2-(thiophen-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 644485
• Molecular Formular: C12H11N5OS3
• Molecular Mass: 337.44364
• Monoisotopic Mass: 337.012573
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H11N5OS3/c18-11(13-3-5-20-10-6-14-17-16-10)8-7-21-12(15-8)9-2-1-4-19-9/h1-2,4,6-7H,3,5H2,(H,13,18)(H,14,16,17)
• InChIKey: MECRQEKQRDMNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(thiophen-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(2-thienyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0733314
• LogD (pH = 7.4): 1.8574201
• Log P: 2.0769753
• Molar Refractivity: 95.2098 cm^3
• Polarizability: 32.265114 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.34
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6