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7-Amino-8-oxo-3-(cis-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester hydrochloride
7-Amino-8-oxo-3-(cis-prop-1-enyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester hydrochloride ID: API-28655
CAS:106447-41-0
Supplier:APIchem

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SMILES:Cl.[C@@H]12SCC(=C(N1C(=O)[C@H]2N)C(=O)OC(c1ccccc1)c1ccccc1)/C=C/C	ChemMol.com
FORMULA: C23H23ClN2O3S
MASS: 442.9583
EXACT MASS: 442.1117913
INTERATOMIC DISTANCES

             Cl   1      H   2      H   3      C   4      S   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   H   2    0.8250     0.0000 
   H   3    5.7751     5.0977     0.0000 
   C   4    5.5842     4.8441     0.8250     0.0000 
   S   5    6.4057     5.6689     1.0045     0.8250     0.0000 
   C   6    6.9117     6.1397     1.8256     1.4290     0.8250     0.0000 
   C   7    6.6830     5.8810     2.3083     1.6501     1.4290     0.8250 
   C   8    7.3105     6.4953     3.1136     2.4751     2.1828     1.4290 
   C   9    7.2371     6.4126     3.7056     2.9746     2.8579     2.1828 
   C  10    7.9497     7.1249     4.4876     3.7806     3.5961     2.8579 
   C  11    5.9002     5.0908     2.2361     1.4290     1.6500     1.4290 
   N  12    5.2984     4.5118     1.6359     0.8250     1.4290     1.6501 
   C  13    4.5118     3.7416     1.7333     1.1667     1.9752     2.4002 
   O  14    3.7873     2.9916     2.5082     1.9917     2.7968     3.1676 
   C  15    4.8441     4.1363     1.0045     0.8250     1.5938     2.2540 
   N  16    4.6745     4.0568     1.2137     1.5244     2.1297     2.8967 
   C  17    5.8090     4.9848     3.0062     2.1828     2.4750     2.1828 
   O  18    6.5212     5.6966     3.6610     2.8579     2.9746     2.4750 
   O  19    5.0929     4.2685     3.2789     2.4750     2.9746     2.8579 
   C  20    5.1876     4.3811     4.1025     3.3000     3.7806     3.5961 
   C  21    4.5986     3.8221     4.5371     3.7806     4.3655     4.2868 
   C  22    4.9156     4.1981     5.3579     4.5934     5.1521     5.0183 
   C  23    4.5210     3.8833     5.8740     5.1521     5.7750     5.7158 
   C  24    3.7014     3.0853     5.6728     5.0183     5.7158     5.7750 
   C  25    3.2687     2.5502     4.9050     4.2868     5.0183     5.1522 
   C  26    3.7958     3.0080     4.2734     3.5961     4.2868     4.3655 
   C  27    5.9744     5.1765     4.6039     3.7806     4.1250     3.7806 
   C  28    6.5955     5.7814     4.4139     3.5961     3.7806     3.3000 
   C  29    7.3705     6.5627     5.0882     4.2869     4.3655     3.7806 
   C  30    7.5723     6.7886     5.8319     5.0183     5.1521     4.5934 
   C  31    7.0379     6.2815     5.9770     5.1521     5.4099     4.9500 
   C  32    6.2216     5.4601     5.4145     4.5934     4.9500     4.5934 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.4290     0.8250     0.0000 
   C  10    2.1827     1.4289     0.8249     0.0000 
   C  11    0.8250     1.4290     1.6501     2.4750     0.0000 
   N  12    1.4290     2.1828     2.4751     3.3000     0.8250     0.0000 
   C  13    2.2540     2.9970     3.2161     4.0356     1.5938     0.8250 
   O  14    2.8967     3.5559     3.6115     4.3975     2.1297     1.5244 
   C  15    2.4002     3.2161     3.6147     4.4373     1.9752     1.1667 
   N  16    3.1676     3.9914     4.4290     5.2492     2.7968     1.9917 
   C  17    1.4290     1.6501     1.4290     2.1827     0.8250     1.4290 
   O  18    1.6500     1.4290     0.8250     1.4289     1.4290     2.1828 
   O  19    2.1828     2.4751     2.1828     2.8579     1.4290     1.6500 
   C  20    2.8579     2.9746     2.4751     2.9746     2.1828     2.4750 
   C  21    3.5961     3.7806     3.3000     3.7806     2.8579     2.9746 
   C  22    4.2868     4.3655     3.7806     4.1250     3.5961     3.7806 
   C  23    5.0183     5.1522     4.5934     4.9500     4.2868     4.3655 
   C  24    5.1522     5.4099     4.9501     5.4099     4.3655     4.2868 
   C  25    4.5934     4.9501     4.5935     5.1521     3.7806     3.5961 
   C  26    3.7806     4.1250     3.7807     4.3655     2.9746     2.8579 
   C  27    2.9746     2.8579     2.1828     2.4750     2.4750     2.9746 
   C  28    2.4750     2.1828     1.4290     1.6500     2.1828     2.8579 
   C  29    2.9746     2.4750     1.6500     1.4289     2.8579     3.5961 
   C  30    3.7806     3.3000     2.4750     2.1827     3.5961     4.2869 
   C  31    4.1250     3.7806     2.9746     2.8579     3.7806     4.3655 
   C  32    3.7806     3.5961     2.8579     2.9746     3.3000     3.7806 

              C  13      O  14      C  15      N  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    0.8250     0.0000 
   C  15    0.8250     1.5244     0.0000 
   N  16    1.5244     1.9918     0.8250     0.0000 
   C  17    1.9752     2.2213     2.5737     3.3922     0.0000 
   O  18    2.7934     3.0312     3.3476     4.1718     0.8250     0.0000 
   O  19    1.8448     1.7666     2.6089     3.3671     0.8250     1.4290 
   C  20    2.6089     2.3583     3.4016     4.1309     1.4290     1.6501 
   C  21    2.8896     2.4063     3.7141     4.3516     2.1827     2.4750 
   C  22    3.7141     3.2051     4.5388     5.1677     2.8579     2.9746 
   C  23    4.1690     3.5417     4.9867     5.5334     3.5961     3.7806 
   C  24    3.9396     3.2143     4.7252     5.1734     3.7806     4.1250 
   C  25    3.1742     2.4185     3.9396     4.3583     3.3000     3.7807 
   C  26    2.5476     1.8917     3.3548     3.8835     2.4750     2.9746 
   C  27    3.2723     3.1329     4.0190     4.7918     1.6500     1.4290 
   C  28    3.3476     3.4100     3.9963     4.8095     1.4290     0.8250 
   C  29    4.1412     4.2337     4.7534     5.5741     2.1828     1.4290 
   C  30    4.7534     4.7336     5.4223     6.2321     2.8579     2.1828 
   C  31    4.7007     4.5380     5.4390     6.2184     2.9746     2.4750 
   C  32    4.0190     3.7812     4.7916     5.5435     2.4750     2.1828 

              O  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   C  20    0.8250     0.0000 
   C  21    1.4289     0.8249     0.0000 
   C  22    2.1827     1.4289     0.8250     0.0000 
   C  23    2.8579     2.1827     1.4290     0.8250     0.0000 
   C  24    2.9746     2.4750     1.6501     1.4290     0.8250     0.0000 
   C  25    2.4750     2.1827     1.4290     1.6501     1.4290     0.8250 
   C  26    1.6500     1.4289     0.8250     1.4290     1.6500     1.4290 
   C  27    1.4290     0.8250     1.4289     1.6500     2.4750     2.9746 
   C  28    1.6501     1.4290     2.1827     2.4750     3.3000     3.7807 
   C  29    2.4751     2.1828     2.8579     2.9746     3.7807     4.3656 
   C  30    2.9746     2.4751     2.9746     2.8579     3.5961     4.2869 
   C  31    2.8579     2.1828     2.4750     2.1827     2.8579     3.5961 
   C  32    2.1828     1.4290     1.6500     1.4289     2.1827     2.8579 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    0.8250     0.0000 
   C  27    2.8579     2.1827     0.0000 
   C  28    3.5961     2.8579     0.8250     0.0000 
   C  29    4.2869     3.5961     1.4290     0.8250     0.0000 
   C  30    4.3656     3.7807     1.6501     1.4290     0.8250     0.0000 
   C  31    3.7807     3.3000     1.4290     1.6500     1.4290     0.8250 
   C  32    2.9746     2.4750     0.8250     1.4290     1.6501     1.4290 

              C  31      C  32
              ----------------------
   C  31    0.0000 
   C  32    0.8250     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   H   2    0.1453996612
   H   3    0.0645550901
   C   4    0.1101817602
   S   5   -0.1202759179
   C   6    0.0864558934
   C   7    0.0084951138
   C   8   -0.0065331323
   C   9   -0.0260400710
   C  10    0.0306878919
   C  11    0.1274262022
   N  12   -0.2483300285
   C  13    0.2494470748
   O  14   -0.2728812661
   C  15    0.1905884515
   N  16   -0.1207792795
   C  17    0.3553881632
   O  18   -0.2434706048
   O  19   -0.4391314347
   C  20    0.2137819284
   C  21    0.0215903765
   C  22   -0.0004798791
   C  23   -0.0001983295
   C  24   -0.0000168765
   C  25   -0.0001983295
   C  26   -0.0004798791
   C  27    0.0215903765
   C  28   -0.0004798791
   C  29   -0.0001983295
   C  30   -0.0000168765
   C  31   -0.0001983295
   C  32   -0.0004798791


BOND ANGLES
   3    4    5   HC   C3   S3     74.999
   3    4   12   HC   C3  Nam    165.002
   3    4   15   HC   C3   C3     75.002
   5    4   12   S3   C3  Nam    119.999
   5    4   15   S3   C3   C3    150.001
  12    4   15  Nam   C3   C3     90.000
   4    5    6   C3   S3   C3    120.002
   5    6    7   S3   C3   C2    119.999
   6    7    8   C3   C2   C2    119.999
   6    7   11   C3   C2   C2    119.999
   8    7   11   C2   C2   C2    120.002
   7    8    9   C2   C2   C2    119.999
   8    9   10   C2   C2   C3    120.002
   7   11   12   C2   C2  Nam    120.002
   7   11   17   C2   C2   C2    119.999
  12   11   17  Nam   C2   C2    119.999
   4   12   11   C3  Nam   C2    119.999
  11   12   13   C2  Nam   C2    150.001
   4   12   13   C3  Nam   C2     90.000
  12   13   14  Nam   C2   O2    134.995
  12   13   15  Nam   C2   C3     90.000
  14   13   15   O2   C2   C3    135.005
   4   15   13   C3   C3   C2     90.000
  13   15   16   C2   C3   N3    135.005
   4   15   16   C3   C3   N3    134.995
  11   17   18   C2   C2   O2    119.999
  11   17   19   C2   C2   O3    119.999
  18   17   19   O2   C2   O3    120.002
  17   19   20   C2   O3   C3    119.999
  19   20   21   O3   C3  Car    120.002
  19   20   27   O3   C3  Car    119.999
  21   20   27  Car   C3  Car    119.999
  20   21   22   C3  Car  Car    120.002
  20   21   26   C3  Car  Car    119.999
  22   21   26  Car  Car  Car    119.999
  21   22   23  Car  Car  Car    119.999
  22   23   24  Car  Car  Car    120.002
  23   24   25  Car  Car  Car    119.999
  24   25   26  Car  Car  Car    119.999
  21   26   25  Car  Car  Car    120.002
  20   27   28   C3  Car  Car    120.002
  20   27   32   C3  Car  Car    119.999
  28   27   32  Car  Car  Car    119.999
  27   28   29  Car  Car  Car    120.002
  28   29   30  Car  Car  Car    119.999
  29   30   31  Car  Car  Car    119.999
  30   31   32  Car  Car  Car    120.002
  27   32   31  Car  Car  Car    119.999


TORSION ANGLES
   3    4    5    6    179.974
  12    4    5    6      0.026
  15    4    5    6    179.974
   4    5    6    7      0.026
   5    6    7    8    179.974
   5    6    7   11      0.026
   6    7    8    9    179.974
  11    7    8    9      0.026
   7    8    9   10    179.974
   6    7   11   12      0.026
   6    7   11   17    179.974
   8    7   11   12    179.974
   8    7   11   17      0.026
   7   11   12    4      0.026
   7   11   12   13    179.974
  17   11   12    4    179.974
  17   11   12   13      0.026
   3    4   12   11    179.974
   3    4   12   13      0.026
   5    4   12   11      0.026
   5    4   12   13    179.974
  15    4   12   11    179.974
  15    4   12   13      0.026
  11   12   13   14      0.026
  11   12   13   15    179.974
   4   12   13   14    179.974
   4   12   13   15      0.026
  12   13   15    4      0.026
  12   13   15   16    179.974
  14   13   15    4    179.974
  14   13   15   16      0.026
   3    4   15   13    179.974
   3    4   15   16      0.026
   5    4   15   13    179.974
   5    4   15   16      0.026
  12    4   15   13      0.026
  12    4   15   16    179.974
   7   11   17   18      0.026
   7   11   17   19    179.974
  12   11   17   18    179.974
  12   11   17   19      0.026
  11   17   19   20    179.974
  18   17   19   20      0.026
  17   19   20   21    179.974
  17   19   20   27      0.026
  19   20   21   22    179.974
  19   20   21   26      0.026
  27   20   21   22      0.026
  27   20   21   26    179.974
  20   21   22   23    179.974
  26   21   22   23      0.026
  21   22   23   24      0.026
  22   23   24   25      0.026
  23   24   25   26      0.026
  24   25   26   21      0.026
  20   21   26   25    179.974
  22   21   26   25      0.026
  19   20   27   28      0.026
  19   20   27   32    179.974
  21   20   27   28    179.974
  21   20   27   32      0.026
  20   27   28   29    179.974
  32   27   28   29      0.026
  27   28   29   30      0.026
  28   29   30   31      0.026
  29   30   31   32      0.026
  30   31   32   27      0.026
  20   27   32   31    179.974
  28   27   32   31      0.026


CHIRAL ATOMS
  28   27   32   31      0.026
  28   27   32   31      0.026