Basic information
- CAS
522652-45-5- Standard SMILES
CCOc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)n12- InChIKey
QYEHNBXKAULLAB-UHFFFAOYSA-N- Molecular formula
- C17H11Cl2N3O3S
- Average molar mass
- 408.3 g/mol
- Monoisotopic mass
- 406.9898178
Names & identifiers
- Preferred name
- 3-(3,4-dichlorophenyl)-8-ethoxy-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione
- IUPAC
- 3-(3,4-dichlorophenyl)-8-ethoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione
- English name
- 3-(3,4-dichlorophenyl)-8-ethoxy-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione
- Molecular formula
- C17H11Cl2N3O3S
- Molecular weight
- 408.26
Names & synonyms
3-(3,4-dichlorophenyl)-8-ethoxy-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione522652-45-53-(3,4-dichlorophenyl)-8-ethoxy-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dioneCHEMBL2140358HMS1802K16STK320580AKOS001682403NCGC00100795-01AJ-292/416859983-(3,4-dichlorophenyl)-8-ethoxy-2H-benzo[4,5]thiazolo[3,2-a][1,3,5]triazine-2,4(3H)-dione2H-1,3,5-Triazino[2,1-b]benzothiazole-2,4(3H)-dione, 3-(3,4-dichlorophenyl)-8-ethoxy-
Database identifiers
- CAS
522652-45-5- PubChem CID
- 1213296
- ChEMBL
CHEMBL2140358
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 579.9 · 579.9±60.0 °C(Predicted)
- Density
- 1.62 · 1.62±0.1 g/cm3(Predicted)
- pka
- -2.12 · -2.12±0.20(Predicted)
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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