
 BDBM50306398

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.0794   -0.4113    3.7076 C   0  0  0  0  0
    1.1392   -1.0838    3.8031 C   0  0  0  0  0
    2.0655   -1.0046    2.7617 C   0  0  0  0  0
    1.7571   -0.2756    1.6099 C   0  0  0  0  0
    0.5477    0.4167    1.5267 C   0  0  0  0  0
   -0.3725    0.3453    2.5732 C   0  0  0  0  0
    2.6214   -0.1232    0.5499 O   0  0  0  0  0
    3.3686   -1.2038    0.1392 C   0  0  0  0  0
    4.6644   -0.9280   -0.2969 C   0  0  0  0  0
    5.4765   -1.9578   -0.7693 C   0  0  0  0  0
    4.9905   -3.2652   -0.8130 C   0  0  0  0  0
    3.6851   -3.5550   -0.3881 C   0  0  0  0  0
    2.8700   -2.5079    0.0682 C   0  0  0  0  0
    3.1590   -4.9709   -0.4488 C   0  0  0  0  0
    2.3151   -5.2363   -1.6535 C   0  0  0  0  0
    2.7061   -5.7639   -2.8217 C   0  0  0  0  0
    1.7125   -5.9219   -3.7364 N   0  0  0  0  0
    0.4596   -5.5342   -3.3258 C   0  0  0  0  0
   -0.5694   -5.5945   -3.9762 O   0  0  0  0  0
    0.5870   -4.9386   -1.6685 S   0  0  0  0  0
    3.9705   -6.1349   -3.1439 O   0  0  0  0  0
   -0.7976   -0.4700    4.5214 H   0  0  0  0  0
    1.3713   -1.6646    4.6919 H   0  0  0  0  0
    3.0207   -1.5126    2.8584 H   0  0  0  0  0
    0.3218    1.0099    0.6447 H   0  0  0  0  0
   -1.3153    0.8814    2.5043 H   0  0  0  0  0
    5.0401    0.0913   -0.2691 H   0  0  0  0  0
    6.4864   -1.7410   -1.1071 H   0  0  0  0  0
    5.6341   -4.0585   -1.1885 H   0  0  0  0  0
    1.8440   -2.7134    0.3643 H   0  0  0  0  0
    2.5977   -5.1878    0.4696 H   0  0  0  0  0
    4.0057   -5.6707   -0.4252 H   0  0  0  0  0
    1.8216   -6.2991   -4.6636 H   0  0  0  0  0
    3.9659   -6.4048   -4.0766 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
BDBM50306398

>  <PubChem CID>
53684997

>  <Formula>
C16H13NO3S

>  <Molecular Weight>
299.344000

>  <IUPAC Name>
4-hydroxy-5-[(3-phenoxyphenyl)methyl]-3H-1,3-thiazol-2-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CC3=C(NC(=O)S3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CC3=C(NC(=O)S3)O

>  <InChI Std. ID>
InChI=1S/C16H13NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-9,18H,10H2,(H,17,19)

>  <InChI Key>
BJGKKDKIQSXAPL-UHFFFAOYSA-N

