2-[(Mesitylamino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
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Basic information
- CAS
217317-46-9- Standard SMILES
Cc1cc(C)c(NC(=O)c2sc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[n+]2[O-])c(C)c1- InChIKey
QMHIOPHEOHWALD-UHFFFAOYSA-N- Molecular formula
- C18H14F3N3O4S
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.0657116
Names & identifiers
- Preferred name
- 2-[(Mesitylamino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate
- IUPAC
- 7-nitro-3-oxido-5-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-3-ium-2-carboxamide
- English name
- 2-[(MESITYLAMINO)CARBONYL]-7-NITRO-5-(TRIFLUOROMETHYL)-1,3-BENZOTHIAZOL-3-IUM-3-OLATE
- Molecular formula
- C18H14F3N3O4S
- Molecular weight
- 425.38
Names & synonyms
217317-46-92-[(Mesitylamino)carbonyl]-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-olate7-nitro-3-oxido-5-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-3-ium-2-carboxamideDTXSID50381452DB-0258127-Nitro-3-oxo-5-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)-1,3lambda~5~-benzothiazole-2-carboxamide2-Benzothiazolecarboxamide, 7-nitro-5-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)-, 3-oxide
Database identifiers
- CAS
217317-46-9- PubChem CID
- 2779461
- DTXSID
DTXSID50381452
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 635
Physicochemical properties
- HS Code
- 2934208090 · 2934208090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934208090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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