Efatutazone
C27H26N4O4S
223132-37-4 Copyright (C) 2025 ACS
 36 40  0  0  0  0  0  0  0  0999 V2000
   11.2762    9.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2456    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156    5.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    8.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1756    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5075    4.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3027    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357    7.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    7.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    8.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    5.3905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    7.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    7.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5556    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3256    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3256    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8656    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8656    6.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6356    5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9456    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4771    3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3191    2.5621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7973    2.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4637    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
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  9 33  2  0  0  0  0
 10 36  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 34  1  0  0  0  0
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M  END
> <cas.rn>
223132-37-4

> <ca.index.name>
2,4-Thiazolidinedione, 5-[[4-[[6-(4-amino-3,5-dimethylphenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy]phenyl]methyl]-

> <molecular.formula>
C27H26N4O4S

> <smiles.canonical>
O=C1SC(C(=O)N1)CC2=CC=C(OCC3=NC=4C=CC(OC=5C=C(C(N)=C(C5)C)C)=CC4N3C)C=C2

> <molecular.weight>
502.59

> <boiling.point.predicted>
765.703±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.394±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
6.335±0.50    Most Acidic Temp: 25 °C

$$$$
