
 MLS000775763

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M  END

>  <Chemical Name>
MLS000775763

>  <PubChem CID>
2432552

>  <Formula>
C21H16F2N2O5S

>  <Molecular Weight>
446.425000

>  <IUPAC Name>
N-[4-(difluoromethylsulfanyl)phenyl]-5-(2-hydroxy-5-methoxybenzoyl)-2-iminopyran-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)O)C(=O)C2=COC(=N)C(=C2)C(=O)NC3=CC=C(C=C3)SC(F)F

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)O)C(=O)C2=COC(=N)C(=C2)C(=O)NC3=CC=C(C=C3)SC(F)F

>  <InChI Std. ID>
InChI=1S/C21H16F2N2O5S/c1-29-13-4-7-17(26)15(9-13)18(27)11-8-16(19(24)30-10-11)20(28)25-12-2-5-14(6-3-12)31-21(22)23/h2-10,21,24,26H,1H3,(H,25,28)

>  <InChI Key>
JOLCWSYBUSOJKF-UHFFFAOYSA-N

