5-(2-amino-1,3-thiazol-4-yl)-5-methyl-3-(propan-2-yl)oxolan-2-one

• ChemBase ID: 190303
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(C2(OC(=O)C(C2)C(C)C)C)nc(sc1)N
• Canonical SMILES: CC(C1CC(OC1=O)(C)c1csc(n1)N)C
• InChI: InChI=1S/C11H16N2O2S/c1-6(2)7-4-11(3,15-9(7)14)8-5-16-10(12)13-8/h5-7H,4H2,1-3H3,(H2,12,13)
• InChIKey: HKFLYRJFMVGMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-3-(propan-2-yl)oxolan-2-one
• IUPAC Traditional name: 5-(2-amino-1,3-thiazol-4-yl)-3-isopropyl-5-methyloxolan-2-one

Database IDs

• PubChem SID: 164246213
• PubChem CID: 2901235

CALCULATED PROPERTIES

• Acid pKa: 16.594446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3762994
• LogD (pH = 7.4): 2.3887482
• Log P: 2.3889093
• Molar Refractivity: 61.9633 cm^3
• Polarizability: 24.05216 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds