4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]morpholine-2-carboxylic acid

• ChemBase ID: 683466
• Molecular Formular: C13H12N2O4S2
• Molecular Mass: 324.37538
• Monoisotopic Mass: 324.02384887
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H12N2O4S2/c16-12(15-3-4-19-9(6-15)13(17)18)8-7-21-11(14-8)10-2-1-5-20-10/h1-2,5,7,9H,3-4,6H2,(H,17,18)
• InChIKey: CGQPJQUHFYKWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6270714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28001276
• LogD (pH = 7.4): -1.744167
• Log P: 1.5892388
• Molar Refractivity: 86.6621 cm^3
• Polarizability: 29.770235 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.07
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 3