4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 818696
• Molecular Formular: C15H13N3OS3
• Molecular Mass: 347.47822
• Monoisotopic Mass: 347.02207505
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H13N3OS3/c19-15(10-9-22-14(17-10)12-4-2-7-20-12)18-6-1-3-11(18)13-16-5-8-21-13/h2,4-5,7-9,11H,1,3,6H2
• InChIKey: FXXQYVVMMSTLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-(2-thienyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1918209
• LogD (pH = 7.4): 3.1919837
• Log P: 3.1919858
• Molar Refractivity: 98.192 cm^3
• Polarizability: 33.97675 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.4
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3