Free Chemical Databases
-
[Synonyms]
NCI60_038964
[Structure]
[ Properties Computed from Structure]
Molecular Weight 516.331783 [g/mol] Molecular Formula C22H12Cl2FN5O3S XLogP 6.8 H-Bond Donor 0 H-Bond Acceptor 8 Rotatable Bond Count 3 Exact Mass 515.002194 MonoIsotopic Mass 515.002194 Topological Polar Surface Area 99.4 Heavy Atom Count 34 Formal Charge 0 Complexity 840 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 6-(2,
4-dichloro-5-fluorophenyl)-3-methyl-7-[[5-(4-nitrophenyl)furan-2-yl]
methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Canonical SMILES: CC1=NN=C2N1N=C(C(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])S2)C5=CC(=C(C=
C5Cl)Cl)F
InChI: InChI=1/C22H12Cl2FN5O3S/c1-11-26-27-22-29(11)28-21(15-9-18(25)17(24)10-
16(15)23)20(34-22)8-14-6-7-19(33-14)12-2-4-13(5-3-12)30(31)32/h2-10H,1H3
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