Benzothiazolone
CNP0569879.0 · C7H5NOS · View on COCONUT ↗
Identifiers
| Name | Benzothiazolone |
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| IUPAC Name | 3~{H}-1,3-benzothiazol-2-one |
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| COCONUT ID | CNP0569879.0 |
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| CAS | 934-34-9, 74343-69-4 |
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| InChIKey | YEDUAINPPJYDJZ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) |
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| SMILES | O=C1NC2=CC=CC=C2S1 |
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Properties
| Molecular Formula | C7H5NOS |
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| Molecular Weight | 151.19 |
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| Exact Mass | 151.00918 |
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| Log P (ALogP) | 1.59 |
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| TPSA | 32.86 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 0 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.61 |
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| NP-likeness | -1.29 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Anthranilic acid alkaloids |
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| NP Class | Acridone alkaloids |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Benzothiazoles |
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| Chemical Subclass | Benzothiazoles |
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Reported in GR-MAPs Plants
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.
