Quinolinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
Basic information
- CAS
147366-58-3- Standard SMILES
CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC- InChIKey
QQSNJOYFSVBBKK-PHEASTCWSA-M- Molecular formula
- C27H27N3O3S2
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.14938408
Names & identifiers
- Preferred name
- Quinolinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
- IUPAC
- (2Z,5E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
Names & synonyms
147366-58-3Quinolinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)RefChem:1097893CHEMBL34783
Database identifiers
- CAS
147366-58-3- PubChem CID
- 6448746
- ChEMBL
CHEMBL34783
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 791
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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