7-[(2-Nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Basic information
- CAS
876545-10-7- Standard SMILES
O=c1cc(COc2ccccc2[N+](=O)[O-])nc2sccn12- InChIKey
XFIILTSDKHZFNI-UHFFFAOYSA-N- Molecular formula
- C13H9N3O4S
- Average molar mass
- 303.3 g/mol
- Monoisotopic mass
- 303.03137695
Names & identifiers
- Preferred name
- 7-[(2-Nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
- IUPAC
- 7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Names & synonyms
7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-oneMLS000807102CHEMBL1471328DTXSID101320078HMS2759L15AKOS017011319876545-10-7SMR000376183AB00654885-02Z197414217-[(2-nitrophenoxy)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Database identifiers
- CAS
876545-10-7- PubChem CID
- 2500347
- DTXSID
DTXSID101320078- ChEMBL
CHEMBL1471328
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 552
Experimental & physicochemical properties
Solubility2.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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