3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-prop...
C19H15N3O3S2
149092-50-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.2402 5.3348 0.0 0
M  V30 2 C 8.4702 4.0012 0.0 0
M  V30 3 O 6.9302 1.3337 0.0 0
M  V30 4 O 3.8501 1.3337 0.0 0
M  V30 5 C 4.6201 0.0000 0.0 0
M  V30 6 C 3.8501 6.6685 0.0 0
M  V30 7 C 2.3101 6.6685 0.0 0
M  V30 8 C 1.5400 8.0023 0.0 0
M  V30 9 C 1.5400 5.3348 0.0 0
M  V30 10 N 2.3101 9.3360 0.0 0
M  V30 11 O 0.0000 8.0023 0.0 0
M  V30 12 N 0.7700 4.0012 0.0 0
M  V30 13 C 13.1500 4.5648 0.0 0
M  V30 14 C 13.1500 6.1048 0.0 0
M  V30 15 N 11.6853 4.0889 0.0 0
M  V30 16 C 14.4837 3.7948 0.0 0
M  V30 17 S 11.6853 6.5807 0.0 0
M  V30 18 C 14.4837 6.8749 0.0 0
M  V30 19 C 10.7802 5.3348 0.0 0
M  V30 20 C 15.8174 4.5648 0.0 0
M  V30 21 C 15.8174 6.1048 0.0 0
M  V30 22 C 6.9302 4.0012 0.0 0
M  V30 23 C 6.1601 2.6675 0.0 0
M  V30 24 C 6.1601 5.3348 0.0 0
M  V30 25 C 4.6201 2.6675 0.0 0
M  V30 26 C 4.6201 5.3348 0.0 0
M  V30 27 C 3.8501 4.0012 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 19
M  V30 3 1 2 22
M  V30 4 1 3 23
M  V30 5 1 4 5
M  V30 6 1 4 25
M  V30 7 2 6 7 CFG=2
M  V30 8 1 6 26
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 8 10
M  V30 12 2 8 11
M  V30 13 3 9 12
M  V30 14 1 13 14
M  V30 15 1 13 15
M  V30 16 2 13 16
M  V30 17 1 14 17
M  V30 18 2 14 18
M  V30 19 2 15 19
M  V30 20 1 16 20
M  V30 21 1 17 19
M  V30 22 1 18 21
M  V30 23 2 20 21
M  V30 24 2 22 23
M  V30 25 1 22 24
M  V30 26 1 23 25
M  V30 27 2 24 26
M  V30 28 2 25 27
M  V30 29 1 26 27
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
149092-50-2

> <cas.index.name>
2-Propenamide, 3-[3-[(2-benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-

> <molecular.formula>
C19H15N3O3S2

> <molecular.weight>
397.47

> <boiling.point.predicted>
689.3±65.0 °C    Press: 760 Torr

> <density.predicted>
1.48±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.41±0.50    Most Acidic Temp: 25 °C

$$$$
