
 BDBM50306400

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.1078    1.4793   -4.9200 C   0  0  0  0  0
    4.9108    2.0704   -3.9459 C   0  0  0  0  0
    4.7672    1.7048   -2.6058 C   0  0  0  0  0
    3.8249    0.7402   -2.2341 C   0  0  0  0  0
    3.0160    0.1578   -3.2159 C   0  0  0  0  0
    3.1595    0.5247   -4.5557 C   0  0  0  0  0
    3.6520    0.3000   -0.5142 S   0  0  0  0  0
    4.0146   -1.4470   -0.5444 C   0  0  0  0  0
    5.2077   -1.9364   -1.0839 C   0  0  0  0  0
    5.4769   -3.3079   -1.0783 C   0  0  0  0  0
    4.5645   -4.2116   -0.5154 C   0  0  0  0  0
    3.3717   -3.7160    0.0278 C   0  0  0  0  0
    3.1011   -2.3444    0.0150 C   0  0  0  0  0
    4.8566   -5.6971   -0.5017 C   0  0  0  0  0
    6.0742   -6.0716    0.2844 C   0  0  0  0  0
    7.2092   -6.6109   -0.1817 C   0  0  0  0  0
    8.1517   -6.8632    0.7645 N   0  0  0  0  0
    7.8032   -6.5341    2.0528 C   0  0  0  0  0
    8.4935   -6.6705    3.0479 O   0  0  0  0  0
    6.1630   -5.8808    2.0261 S   0  0  0  0  0
    7.4748   -6.9106   -1.4785 O   0  0  0  0  0
    4.2180    1.7658   -5.9629 H   0  0  0  0  0
    5.6470    2.8187   -4.2279 H   0  0  0  0  0
    5.3965    2.1771   -1.8553 H   0  0  0  0  0
    2.2689   -0.5843   -2.9455 H   0  0  0  0  0
    2.5288    0.0670   -5.3134 H   0  0  0  0  0
    5.9404   -1.2562   -1.5111 H   0  0  0  0  0
    6.4099   -3.6648   -1.5096 H   0  0  0  0  0
    2.6449   -4.3920    0.4732 H   0  0  0  0  0
    2.1716   -1.9840    0.4495 H   0  0  0  0  0
    4.9488   -6.0282   -1.5442 H   0  0  0  0  0
    3.9947   -6.2455   -0.0994 H   0  0  0  0  0
    9.0635   -7.2563    0.5971 H   0  0  0  0  0
    8.3583   -7.3094   -1.5123 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 14  1  0  0  0
 12 13  2  0  0  0
 12 29  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>
BDBM50306400

>  <PubChem CID>
91934051

>  <Formula>
C16H13NO2S2

>  <Molecular Weight>
315.405000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)SC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)SC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <InChI Std. ID>
InChI=1S/C16H13NO2S2/c18-15-14(21-16(19)17-15)10-11-6-8-13(9-7-11)20-12-4-2-1-3-5-12/h1-9,18H,10H2,(H,17,19)

>  <InChI Key>
BTNJCGUXZRZBSK-UHFFFAOYSA-N

