Common name
4H-1,2-thiazol-3-one
IUPAC name
4H-1,2-thiazol-3-one
SMILES
[NH+]1[S]=CCC1=O
Common name
4H-1,2-thiazol-3-one
IUPAC name
4H-1,2-thiazol-3-one
SMILES
[NH+]1[S]=CCC1=O
INCHI
InChI=1S/C3H5NOS/c5-3-1-2-6-4-3/h2H,1,4H2/q+1
FORMULA
C3H5NOS
Common name
4H-1,2-thiazol-3-one
IUPAC name
4H-1,2-thiazol-3-one
Molecular weight
102.135
clogP
-0.316
clogS
-0.452
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03226 | octhilinone |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r64_ligand_frag_3.mol2 | 2r64 | 0.220339 | -5.58 | N1CCCS1(=O)=O | 7 |
| 2duv_ligand_frag_2.mol2 | 2duv | 0.220339 | -5.47 | C1CNS(=O)(=O)C1 | 7 |
| 2cm8_ligand.mol2 | 2cm8 | 0.212598 | -8.40 | C1(=CC(=O)NS1(=O)=O)c1cccc(c1)O | 16 |
| 2j62_ligand_1_0.mol2 | 2j62 | 0.209302 | -6.47 | CC(C)C(=O)N | 6 |
| 3g0i_ligand_3_6.mol2 | 3g0i | 0.209302 | -6.41 | CC(C)C(=O)N | 6 |
| 1wdn_ligand_2_2.mol2 | 1wdn | 0.209302 | -6.30 | C(C(=O)N)C | 5 |
| 5cal_ligand_2_20.mol2 | 5cal | 0.209302 | -6.30 | C(=O)(N)C(C)(C)C | 7 |
| 4g4p_ligand_2_2.mol2 | 4g4p | 0.209302 | -6.20 | C(=O)(N)CC | 5 |
| 4kqp_ligand_2_2.mol2 | 4kqp | 0.209302 | -6.20 | CCC(=O)N | 5 |
| 2qpj_ligand_3_108.mol2 | 2qpj | 0.209302 | -6.18 | C(=O)(N)C(C)C | 6 |
1622 ,
163
