N-[(1S)-2-Amino-1-(hydroxymethyl)-2-oxoethyl]-2-methyl-5-[(2-methyl-5-thiazol...
C18H19N3O5S
2776175-74-5 Copyright (C) 2026 ACS
 27 29  0  0  1  0  0  0  0  0999 V2000
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751    3.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1398    4.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2418    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    6.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    7.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064    7.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    6.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2842    3.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7905    3.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5605    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5301    1.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <cas.rn>
2776175-74-5

> <ca.index.name>
3-Benzofurancarboxamide, N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-2-methyl-5-[(2-methyl-5-thiazolyl)methoxy]-

> <molecular.formula>
C18H19N3O5S

> <smiles.canonical>
O=C(NC(C(=O)N)CO)C1=C(OC=2C=CC(OCC=3SC(=NC3)C)=CC21)C

> <smiles.isomeric>
C(N[C@H](C(N)=O)CO)(=O)C=1C=2C(OC1C)=CC=C(OCC=3SC(C)=NC3)C2

> <molecular.weight>
389.43

> <boiling.point.predicted>
694.034±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.399±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.104±0.46    Most Acidic Temp: 25 °C

$$$$
