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(Z)-2-(tert-Methoxycarbonyl Methoxyimino)-2-(2- Aminothiazol-4-yl) acetic acid
(Z)-2-(tert-Methoxycarbonyl Methoxyimino)-2-(2- Aminothiazol-4-yl) acetic acid ID: B184449
CAS:80544-17-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(/C(=N/OCC(=O)OC)/C(=O)O)nc(sc1)C	
FORMULA: C9H10N2O5S
MASS: 258.2511
EXACT MASS: 258.0310424
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7354     0.0000 
   N   3    0.7500     1.3234     0.0000 
   C   4    0.7392     1.3188     1.1985     0.0000 
   C   5    1.2822     0.7458     1.9917     1.5516     0.0000 
   C   6    1.2010     1.9132     0.7362     1.1936     2.4698     0.0000 
   S   7    1.2031     1.9172     1.1993     0.7405     2.2725     0.7396 
   N   8    1.2875     0.7463     1.5569     1.9882     1.2885     2.2716 
   C   9    3.2334     2.5750     3.4746     3.8924     2.6808     4.2064 
   C  10    2.5750     1.9719     2.7570     3.2672     2.2342     3.4919 
   O  11    1.4792     1.2822     2.2264     1.3680     0.7354     2.5061 
   O  12    1.9596     1.2875     2.2923     2.6053     1.4879     3.0033 
   O  13    3.3997     2.6808     3.7800     3.9773     2.5750     4.4870 
   O  14    1.9610     1.2885     2.6112     2.2974     0.7463     3.1620 
   O  15    3.8625     3.2458     4.0116     4.5511     3.4115     4.7478 
   C  16    1.9235     2.6084     1.3184     1.9145     3.2025     0.7442 
   C  17    4.5149     3.8625     4.7124     5.1797     3.9338     5.4483 

              S   7      N   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   S   7    0.0000 
   N   8    2.4760     0.0000 
   C   9    4.4318     1.9596     0.0000 
   C  10    3.7589     1.2875     0.7354     0.0000 
   O  11    2.0975     1.9610     3.3997     2.9696     0.0000 
   O  12    3.1624     0.7354     1.2875     0.7463     2.2233     0.0000 
   O  13    4.5967     2.2233     0.7458     1.2822     3.2334     1.4879 
   O  14    3.0138     1.4792     2.2233     1.9610     1.2875     1.2822 
   O  15    5.0441     2.5750     0.7463     1.2875     4.1361     1.9719 
   C  16    1.3186     2.8637     4.7333     4.0021     3.2477     3.5981 
   C  17    5.7093     3.2334     1.2875     1.9596     4.6355     2.5750 

              O  13      O  14      O  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   O  14    1.9596     0.0000 
   O  15    1.2885     2.9696     0.0000 
   C  16    5.0849     3.8792     5.2104     0.0000 
   C  17    1.4879     3.3997     0.7354     5.9310     0.0000 



ATOMIC CHARGES
   C   1    0.1152917196
   C   2    0.2165999689
   N   3   -0.2408350673
   C   4    0.0575028888
   C   5    0.4097877039
   C   6    0.0886812303
   S   7   -0.0701708496
   N   8   -0.0740315147
   C   9    0.3651340277
   C  10    0.3465612256
   O  11   -0.2386720482
   O  12   -0.3647317744
   O  13   -0.2458120816
   O  14   -0.2386720482
   O  15   -0.4417746380
   C  16    0.0594164532
   C  17    0.2557248039


BOND ANGLES
   2    1    3   C2  Car  Nar    125.970
   2    1    4   C2  Car  Car    126.849
   3    1    4  Nar  Car  Car    107.181
   1    2    5  Car   C2  Cac    119.908
   1    2    8  Car   C2   N2    120.662
   5    2    8  Cac   C2   N2    119.430
   1    3    6  Car  Nar  Car    107.817
   1    4    7  Car  Car   S2    108.791
   2    5   11   C2  Cac O.co2    119.908
   2    5   14   C2  Cac O.co2    119.430
  11    5   14 O.co2  Cac O.co2    120.662
   3    6   16  Nar  Car   C3    125.882
   3    6    7  Nar  Car   S2    108.710
   7    6   16   S2  Car   C3    125.408
   4    7    6  Car   S2  Car    107.501
   2    8   12   C2   N2   O2    120.662
  10    9   13   C3   C2   O2    119.908
  10    9   15   C3   C2   O3    120.662
  13    9   15   O2   C2   O3    119.430
   9   10   12   C2   C3   O2    120.662
   8   12   10   N2   O2   C3    120.662
   9   15   17   C2   O3   C3    120.662


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   8    2    1    3      0.026
   8    2    1    4    179.974
   6    3    1    2    179.974
   6    3    1    4      0.026
   7    4    1    2    179.974
   7    4    1    3      0.026
  11    5    2    1      0.026
  11    5    2    8    179.974
  14    5    2    1    179.974
  14    5    2    8      0.026
  16    6    3    1    179.974
   7    6    3    1      0.026
   6    7    4    1      0.026
  12    8    2    1    179.974
  12    8    2    5      0.026
  13    9   10   12      0.026
  15    9   10   12    179.974
   9   10   12    8    179.974
  10   12    8    2    179.974
  17   15    9   10    179.974
  17   15    9   13      0.026
   3    6    7    4      0.026
  16    6    7    4    179.974