Secondary metabolite:2-Methylidenehydrazono-3-methyl-7-chloro-2,3-dihydrobenzothiazole
Physicochemical properties
| Property Name | Tool | Property value |
|---|---|---|
| Chemical formula | RDKit | C9H8ClN3S |
| Mol.wt | RDKit | 225.704 |
| Exact Mol.Mwt | RDKit | 225.013 |
| LogP | RDKit | 2.41 |
| Molar Refractivity | RDKit | 60.918 |
| Topological polar surface area | RDKit | 29.65 |
| Number of Hydrogen bond donors | RDKit | 0 |
| Number of Hydrogen bond acceptors | RDKit | 4 |
| Number of Chiral Carbons | RDKit | 0 |
| Number of Carbon atoms | RDKit | 9 |
| Number of SP hybridized Carbon atoms | RDKit | 0 |
| Number of SP2 hybridized Carbon atoms | RDKit | 8 |
| Number of SP2 hybridized Carbon atoms test | RDKit | 8 |
| Number of SP3 hybridized Carbon atoms | RDKit | 1 |
| Shape complexity | RDKit | 0.11 |
| Fraction of SP3 hybridized Carbon atoms | RDKit | 0.11 |
| Fraction of Chiral Carbon atoms | RDKit | 0 |
| Number of Heavy atom | RDKit | 14 |
| Number of Nitrogen atoms | RDKit | 3 |
| Number of Sulphur atoms | RDKit | 1 |
| Number of Heteroatoms | RDKit | 5 |
| Number of Rotatable bonds | RDKit | 1 |
| Number of Aliphatic Carbon cycles | RDKit | 0 |
| Number of Aliphatic Heterocycles | RDKit | 0 |
| Number of Aliphatic rings | RDKit | 0 |
| Number of Aromatic Carbon cycles | RDKit | 1 |
| Number of Aromatic Heterocycles | RDKit | 1 |
| Number of Aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 2 |
| Number of Saturated Carbon cycles | RDKit | 0 |
| Number of Saturated Heterocycles | RDKit | 0 |
| Number of Saturated rings | RDKit | 0 |
| Smallest set of smallest rings (SSSR) | RDKit | 2 |
DISCLAIMER
sCentInDB is a comprehensive resource providing detailed information on the essential oils and chemical profiles of Indian medicinal plants. The information included has been manually curated from published research articles and books, with rigorous attention to accuracy and completeness. While every effort has been made to ensure the completeness of the data, we disclaim responsibility for any inaccuracies or omissions present in the original publications from where we have compiled the information. Users are encouraged to critically assess the provided information and exercise discretion in its interpretation and application. This resource aims to support basic research in the field of essential oil chemistry. Please note that the content provided does not necessarily reflect the views or objectives of our employers or funders.