8L1

N-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea

Created: 2017-02-13
Last modified:  2017-03-01

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count17
2D diagram of 8L1
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Chemical Component Summary

NameN-{4-chloro-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl}-N'-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
Systematic Name (OpenEye OEToolkits)1-[4-chloranyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]-3-[2-[3-[(~{E})-~{C}-methyl-~{N}-oxidanyl-carbonimidoyl]phenyl]propan-2-yl]urea
FormulaC22 H20 Cl F3 N4 O2 S
Molecular Weight496.933
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1(cccc(C(\C)=N\O)c1)C(C)(C)NC(=O)Nc2cc(c(cc2)Cl)c3nc(cs3)C(F)(F)F
SMILESCACTVS3.385CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6CC(=NO)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
Canonical SMILESCACTVS3.385 C\C(=N/O)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)c3scc(n3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.6 C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)c3nc(cs3)C(F)(F)F)Cl
InChIInChI1.03 InChI=1S/C22H20ClF3N4O2S/c1-12(30-32)13-5-4-6-14(9-13)21(2,3)29-20(31)27-15-7-8-17(23)16(10-15)19-28-18(11-33-19)22(24,25)26/h4-11,32H,1-3H3,(H2,27,29,31)/b30-12+
InChIKeyInChI1.03 RTMPYAODZXTXJR-PNQUVVCRSA-N

Related Resource References

Resource NameReference
PubChem 124222457