
 SMR000027225

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.7089    3.1742   -1.3759 C   0  0  0  0  0
    3.0715    1.8433   -1.1869 C   0  0  0  0  0
    1.7373    1.5255   -1.3777 C   0  0  0  0  0
    1.5033   -0.1270   -1.0302 S   0  0  0  0  0
    3.1876   -0.3427   -0.7425 C   0  0  0  0  0
    3.8803    0.7736   -0.8185 N   0  0  0  0  0
    3.7918   -1.5286   -0.4876 N   0  0  0  0  0
    3.2742   -2.7770   -0.5671 C   0  0  0  0  0
    2.0024   -3.0790   -0.6857 N   0  0  0  0  0
    1.8214   -4.4375   -0.8204 C   0  0  0  0  0
    2.9855   -5.1986   -0.7869 C   0  0  0  0  0
    4.3267   -4.1462   -0.5444 S   0  0  0  0  0
    2.9533   -6.5946   -0.9377 C   0  0  0  0  0
    1.7140   -7.2255   -1.1179 C   0  0  0  0  0
    0.5412   -6.4746   -1.1451 C   0  0  0  0  0
    0.5846   -5.0843   -0.9967 C   0  0  0  0  0
    1.7894   -8.5855   -1.2609 O   0  0  0  0  0
    0.5571   -9.2907   -1.3572 C   0  0  0  0  0
    0.6470    2.3896   -1.7976 C   0  0  0  0  0
    0.7638    3.6148   -1.8666 O   0  0  0  0  0
   -0.6671    1.7547   -2.1987 C   0  0  0  0  0
    4.7861    3.1216   -1.1901 H   0  0  0  0  0
    3.2819    3.9092   -0.6870 H   0  0  0  0  0
    3.5626    3.5251   -2.4024 H   0  0  0  0  0
    4.7973   -1.4595   -0.3961 H   0  0  0  0  0
    3.8693   -7.1777   -0.9187 H   0  0  0  0  0
   -0.4322   -6.9329   -1.2876 H   0  0  0  0  0
   -0.3264   -4.4939   -1.0224 H   0  0  0  0  0
    0.7865  -10.3582   -1.4293 H   0  0  0  0  0
    0.0090   -9.0054   -2.2613 H   0  0  0  0  0
   -0.0544   -9.1394   -0.4612 H   0  0  0  0  0
   -0.5110    1.0634   -3.0322 H   0  0  0  0  0
   -1.3600    2.5330   -2.5323 H   0  0  0  0  0
   -1.1222    1.2374   -1.3503 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 18 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
SMR000027225

>  <PubChem CID>
3241407

>  <Formula>
C14H13N3O2S2

>  <Molecular Weight>
319.397000

>  <IUPAC Name>
1-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(SC(=N1)NC2=NC3=C(S2)C=C(C=C3)OC)C(=O)C

>  <Isomeric SMILES>
CC1=C(SC(=N1)NC2=NC3=C(S2)C=C(C=C3)OC)C(=O)C

>  <InChI Std. ID>
InChI=1S/C14H13N3O2S2/c1-7-12(8(2)18)21-13(15-7)17-14-16-10-5-4-9(19-3)6-11(10)20-14/h4-6H,1-3H3,(H,15,16,17)

>  <InChI Key>
HNZGQEGSNWJQGB-UHFFFAOYSA-N

