
 MLS000336683

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    5.0847   -0.0008    3.7750 C   0  0  0  0  0
    6.3582    0.2423    3.7823 N   0  0  0  0  0
    7.0217    0.1307    4.9769 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000336683

>  <PubChem CID>
9565763

>  <Formula>
C21H20N4O3S

>  <Molecular Weight>
408.476000

>  <IUPAC Name>
4-hydroxy-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCN1C2=NC(=C(S2)C=NNC(=O)C3=CC=C(C=C3)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1COCCN1C2=NC(=C(S2)/C=N/NC(=O)C3=CC=C(C=C3)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H20N4O3S/c26-17-8-6-16(7-9-17)20(27)24-22-14-18-19(15-4-2-1-3-5-15)23-21(29-18)25-10-12-28-13-11-25/h1-9,14,26H,10-13H2,(H,24,27)/b22-14+

>  <InChI Key>
AAMLNGFXXMFRGH-HYARGMPZSA-N

