Common name
2-(3,4-dimethylthiazol-5-yl)ethanol
IUPAC name
2-(3,4-dimethylthiazol-5-yl)ethanol
SMILES
CN1C(=C(S[CH]1)CCO)C
Common name
2-(3,4-dimethylthiazol-5-yl)ethanol
IUPAC name
2-(3,4-dimethylthiazol-5-yl)ethanol
SMILES
CN1C(=C(S[CH]1)CCO)C
INCHI
InChI=1S/C7H12NOS/c1-6-7(3-4-9)10-5-8(6)2/h5,9H,3-4H2,1-2H3
FORMULA
C7H12NOS
Common name
2-(3,4-dimethylthiazol-5-yl)ethanol
IUPAC name
2-(3,4-dimethylthiazol-5-yl)ethanol
Molecular weight
158.241
clogP
0.870
clogS
-1.317
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
52.35
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00043 | Thiamine |
|
Vitamin B Complex; Vitamins; Alimentary Tract and Metabolism; Vitamin B1, Plain; | For the treatment of thiamine and niacin deficiency states, Korsakov's alcoholic psychosis, Wernicke-Korsakov syndrome, delirium, and peripheral neuritis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3f6e_ligand_4_263.mol2 | 3f6e | 1 | -6.33 | C(CO)c1sc[n+](C)c1C | 10 |
| 1tka_ligand_4_35.mol2 | 1tka | 1 | -6.17 | OCCc1sc[n+](c1C)C | 10 |
| 3hwx_ligand_4_35.mol2 | 3hwx | 1 | -6.11 | C(O)Cc1sc[n+](C)c1C | 10 |
| 2qta_ligand_4_35.mol2 | 2qta | 1 | -6.06 | C(O)Cc1sc[n+](c1C)C | 10 |
100 ,
11
