ChemSpider 2D Image | (S)-talarozole | C21H23N5S

(S)-talarozole

  • Molecular FormulaC21H23N5S
  • Average mass377.506 Da
  • Monoisotopic mass377.167419 Da
  • ChemSpider ID28426376

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(S)-talarozole
2-Benzothiazolamine, N-[4-[(1S)-2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]- [ACD/Index Name]
N-{4-[(1S)-2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-{4-[(1S)-2-Ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-{4-[(1S)-2-Éthyl-1-(1H-1,2,4-triazol-1-yl)butyl]phényl}-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
201410-53-9 [RN]
870093-23-5 [RN]
Talarozole [INN] [USAN] [Wiki]
TALAROZOLE, (S)-
UNII-XKD9N5CJ6W

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3R07P85RNH [DBID]
UNII:3R07P85RNH [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-{4-[2-ethyl-1-(1<element>H</element>-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (<stereo>S</stereo>)-enantiomer of talarozole. The racemate is used f or the treatment of keratinization disorders, psoriasis and acne. ChEBI CHEBI:102131
      An N-{4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl}-1,3-benzothiazol-2-amine that is the (S)-enantiomer of talarozole. The racemate is used for the treatment of keratinization disorders, psoriasis and acne. ChEBI CHEBI:102131

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2459.93
ACD/KOC (pH 5.5): 9295.53
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2470.66
ACD/KOC (pH 7.4): 9336.08
Polar Surface Area: 84 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 298.9±7.0 cm3

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