Basic information
- Standard SMILES
COC(=O)CC(=S)c1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl- InChIKey
QRAZGZCHWRFNDF-UHFFFAOYSA-N- Molecular formula
- C16H15ClFN3O3S2
- Average molar mass
- 415.9 g/mol
Names & identifiers
- Preferred name
- 9-[4-Chloro-2-fluoro-5-(methoxycarbonylmethylthiocarbonyl)-phenylimino]-8-thia-1,6-diazabicyclo[4.3.0]nonan-7-one
- IUPAC
- methyl 3-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]-3-sulfanylidenepropanoate
Names & synonyms
SCHEMBL9242901SCHEMBL9242904QRAZGZCHWRFNDF-UHFFFAOYSA-N9-[4-chloro-2-fluoro-5-(methoxycarbonylmethylthiocarbonyl)-phenylimino]-8-thia-1,6-diazabicyclo[4.3.0]nonan-7-one
Database identifiers
- PubChem CID
- 54242579
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 636
Related reactions
1 records
Compound notes
Loading…