|
Menu

COCONUT Compound

BENZOTHIAZOLE

CNP0300295.0 · C7H5NS · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBENZOTHIAZOLE
IUPAC Name1,3-benzothiazole
COCONUT IDCNP0300295.0
CAS95-16-9
InChIKeyIOJUPLGTWVMSFF-UHFFFAOYSA-N
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
SMILESC1=CC=C2SC=NC2=C1

Properties

Molecular FormulaC7H5NS
Molecular Weight135.19
Exact Mass135.01427
Log P (ALogP)2.30
TPSA12.89
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness-1.93

Classification

NP PathwayAlkaloids
NP SuperclassAnthranilic acid alkaloids
NP ClassPhenazine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzothiazoles
Chemical SubclassBenzothiazoles

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (23)

  1. 10.1002/FFJ.2730100408
  2. 10.1002/HLCA.19720550603
  3. 10.1016/0031-9422(88)80099-2
  4. 10.1016/0031-9422(88)83085-1
  5. 10.1016/0031-9422(90)83036-Z
  6. 10.1016/0031-9422(91)84185-U
  7. 10.1016/0031-9422(92)80160-G
  8. 10.1016/0889-1575(91)90017-Z
  9. 10.1016/J.CHROMA.2004.03.057
  10. 10.1016/J.CHROMA.2014.10.058
  11. 10.1017/S0266467411000411
  12. 10.1021/JF00062A009
  13. 10.1021/JF00062A024
  14. 10.1021/JF60200A011
  15. 10.1021/JF60201A032
  16. 10.1021/JF60209A051
  17. 10.1021/JF60230A021
  18. 10.1021/JF801220B
  19. 10.1021/JF960191I
  20. 10.1080/10412905.1994.9698430
  21. 10.1271/BBB1961.48.2843
  22. 10.1271/BBB1961.55.1655
  23. 10.3891/ACTA.CHEM.SCAND.21-2076

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.