1SU

N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide

Created: 2013-05-23
Last modified:  2013-07-24

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count61
Aromatic Bond Count22
2D diagram of 1SU
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Chemical Component Summary

NameN-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)N-[7-cyano-6-[4-fluoranyl-3-[2-[3-(trifluoromethyl)phenyl]ethanoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
FormulaC27 H18 F4 N4 O3 S
Molecular Weight554.515
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5
SMILESCACTVS3.370Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5
Canonical SMILESCACTVS3.370 Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5
InChIInChI1.03 InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
InChIKeyInChI1.03 OJFKUJDRGJSAQB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3125890
PubChem 46209401
ChEMBL CHEMBL3125890