IBH

(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide

Created: 2013-05-31
Last modified:  2014-05-09

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count1
Bond Count42
Aromatic Bond Count11
2D diagram of IBH
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Chemical Component Summary

Name(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
Systematic Name (OpenEye OEToolkits)(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
FormulaC16 H14 F2 N4 O2 S2
Molecular Weight396.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(\N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
SMILESCACTVS3.370Cc1csc(n1)[C](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
SMILESOpenEye OEToolkits1.7.6Cc1csc(n1)C(C)(C2=NNC(=NC(=O)Cc3c(cccc3F)F)S2)O
Canonical SMILESCACTVS3.370 Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1csc(n1)[C@@](C)(C2=NN/C(=N/C(=O)Cc3c(cccc3F)F)/S2)O
InChIInChI1.03 InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
InChIKeyInChI1.03 LBTQISHPRWJOLN-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 72193897