Basic information
- CAS
40535-18-0- Standard SMILES
COc1cc2c(cc1OC)C1=CC(=O)N(Cc3ccccc3)S(=O)(=O)C1CC2- InChIKey
RIJXBFFBAPQJJA-UHFFFAOYSA-N- Molecular formula
- C21H21NO5S
- Average molar mass
- 399.5 g/mol
Names & identifiers
- Preferred name
- 3H-Naphtho[1,2-e][1,2]thiazin-2(4aH)-one, 5,6-dihydro-8,9-dimethoxy-3-(phenylmethyl)-, 4,4-dioxide
- IUPAC
- 3-benzyl-8,9-dimethoxy-4,4-dioxo-5,6-dihydro-4aH-benzo[f][1,2]benzothiazin-2-one
- English name
- 5,6-Dihydro-8,9-dimethoxy-3-(phenylmethyl)-3H-naphtho[1,2-e][1,2]thiazin-2(4aH)-one 4,4-dioxide
- Molecular formula
- C21H21NO5S
- Molecular weight
- 399.46
Names & synonyms
RIJXBFFBAPQJJA-UHFFFAOYSA-N3H-Naphtho[1,2-e][1,2]thiazin-2(4aH)-one, 5,6-dihydro-8,9-dimethoxy-3-(phenylmethyl)-, 4,4-dioxide3-Benzyl-8,9-dimethoxy-5,6-dihydro-3H-naphtho[1,2-E][1,2]thiazin-2(4ah)-one 4,4-dioxide #5,6-Dihydro-8,9-dimethoxy-3-(phenylmethyl)-3H-naphtho[1,2-e][1,2]thiazin-2(4aH)-one 4,4-dioxide
Database identifiers
- CAS
40535-18-0
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 722
Physicochemical properties
- Boiling point
- 602.2 · 602.2±65.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -15.58 · -15.58±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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