Basic information
- CAS
172469-87-3- Standard SMILES
Cc1c[nH]c(=O)c([N+](=O)[O-])c1Sc1nc2ccccc2s1- InChIKey
VZBMNOFXVNZPQT-UHFFFAOYSA-N- Molecular formula
- C13H9N3O3S2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.0085335
Names & identifiers
- Preferred name
- 2(1H)-Pyridinone, 4-(2-benzothiazolylthio)-5-methyl-3-nitro-
- IUPAC
- 4-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one
Names & synonyms
2(1H)-Pyridinone, 4-(2-benzothiazolylthio)-5-methyl-3-nitro-172469-87-3CHEMBL143261SCHEMBL7010896DTXSID201693004-(1,3-benzothiazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one4-[(1,3-Benzothiazol-2-yl)sulfanyl]-5-methyl-3-nitropyridin-2(1H)-one
Database identifiers
- CAS
172469-87-3- PubChem CID
- 464589
- DTXSID
DTXSID20169300- ChEMBL
CHEMBL143261
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 541
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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