Home Halogens Acetic acid, 2-[[2-chloro-4-fluoro-5-[(tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]-, methyl ester

Acetic acid, 2-[[2-chloro-4-fluoro-5-[(tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]-, methyl ester

CAS No.:
117337-19-6
Catalog Number:
AG000E5X
Molecular Formula:
C15H15ClFN3O3S2
Molecular Weight:
403.8793
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Product Description
Catalog Number:
AG000E5X
Chemical Name:
Acetic acid, 2-[[2-chloro-4-fluoro-5-[(tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]-, methyl ester
CAS Number:
117337-19-6
Molecular Formula:
C15H15ClFN3O3S2
Molecular Weight:
403.8793
MDL Number:
MFCD03792701
IUPAC Name:
methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate
InChI:
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3
InChI Key:
ZCNQYNHDVRPZIH-UHFFFAOYSA-N
SMILES:
COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F
EC Number:
601-473-1
UNII:
7C989JK2XB
Properties
Complexity:
568  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.023g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.871g/mol
Monoisotopic Mass:
403.023g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9  
Literature
Title Journal
8-Thia-1,6-diaza-bicyclo-[4.3.0]nonane-7,9-dione. Acta crystallographica. Section E, Structure reports online 20111001
Properties