3-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 672307
• Molecular Formular: C13H16ClN5O2S
• Molecular Mass: 341.81644
• Monoisotopic Mass: 341.07132346
• SMILES: c1(c(nc(s1)N(C)C)Cl)c1n(ccn1)CCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCn1ccnc1c1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H16ClN5O2S/c1-17(2)12-16-10(14)9(22-12)11-15-3-4-18(11)5-6-19-7-8-21-13(19)20/h3-4H,5-8H2,1-2H3
• InChIKey: QJBVVDIADGSMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.921142
• LogD (pH = 7.4): 2.0662541
• Log P: 2.0685418
• Molar Refractivity: 95.7165 cm^3
• Polarizability: 32.48111 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.3
• LOG S: -2.75
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5