12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
Basic information
- CAS
22721-43-3- Standard SMILES
O=c1c2ccccc2nc2sc3ccccc3n12- InChIKey
YSYFIWDTNXUQCF-UHFFFAOYSA-N- Molecular formula
- C14H8N2OS
- Average molar mass
- 252.29 g/mol
- Monoisotopic mass
- 252.03573406
Names & identifiers
- Preferred name
- 12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
- IUPAC
- [1,3]benzothiazolo[2,3-b]quinazolin-12-one
- English name
- 12H-Benzothiazolo[2,3-b]quinazolin-12-one
- Molecular formula
- C14H8N2OS
- Molecular weight
- 252.29
Names & synonyms
12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-one12h-benzothiazolo[2,3-b]quinazolin-12-one22721-43-3SMR000079134[1,3]benzothiazolo[2,3-b]quinazolin-12-oneNSC26019MLS000065370MLS000119220CHEMBL1412669SCHEMBL12289816DTXSID90282459YSYFIWDTNXUQCF-UHFFFAOYSA-N
Show more names
HMS1598M06HMS2286J03NSC-26019STK774364AKOS005617678ST409533911-hydrobenzothiazolo[2,3-b]quinazolin-12-one
Database identifiers
- CAS
22721-43-3- PubChem CID
- 230754
- DTXSID
DTXSID90282459- ChEMBL
CHEMBL1412669- Nikkaji
- J450.266C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Melting point
- 188 · 188-189 °C(Solv: acetone (67-64-1); water (7732-18-5))
- Boiling point
- 469.1 · 469.1±28.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -1.87 · -1.87±0.20(Predicted)
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Compound notes
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