QJZ

N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide

Created:2011-02-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count35
Aromatic Bond Count17
2D diagram of QJZ

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Chemical Component Summary

NameN-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
Systematic Name (OpenEye OEToolkits)N-[6-(2-methylsulfanylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]ethanamide
FormulaC14 H12 N4 O S2
Molecular Weight316.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1nc2ccc(cc2s1)c3nc(SC)ncc3)C
SMILESCACTVS3.370CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
SMILESOpenEye OEToolkits1.7.0CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC
Canonical SMILESCACTVS3.370 CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=O)Nc1nc2ccc(cc2s1)c3ccnc(n3)SC
InChIInChI1.03 InChI=1S/C14H12N4OS2/c1-8(19)16-14-18-11-4-3-9(7-12(11)21-14)10-5-6-15-13(17-10)20-2/h3-7H,1-2H3,(H,16,18,19)
InChIKeyInChI1.03 UJBQBHAEDABZIB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25183031
ChEMBL CHEMBL1615188