Common name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
IUPAC name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
SMILES
c1(cc(cc(c1)Cl)Cl)N1C(=O)N(C=O)CC1=O
Common name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
IUPAC name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
SMILES
c1(cc(cc(c1)Cl)Cl)N1C(=O)N(C=O)CC1=O
INCHI
InChI=1S/C10H6Cl2N2O3/c11-6-1-7(12)3-8(2-6)14-9(16)4-13(5-15)10(14)17/h1-3,5H,4H2
FORMULA
C10H6Cl2N2O3
Common name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
IUPAC name
3-(3,5-dichlorophenyl)-2,4-dioxoimidazolidine-1-carbaldehyde
Molecular weight
273.072
clogP
1.594
clogS
-2.404
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
57.69
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03089 | isovaledione |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1s64_ligand_2_1.mol2 | 1s64 | 0.64557 | -6.72 | c1(cc(ccc1)Cl)N1CC[N@@H+](CC1=O)C | 15 |
| 1s64_ligand_1_2.mol2 | 1s64 | 0.64557 | -6.68 | c1(cc(ccc1)Cl)N1CC[NH2+]CC1=O | 14 |
| 1s63_ligand_2_1.mol2 | 1s63 | 0.64557 | -6.55 | C[N@H+]1CCN(C(=O)C1)c1cc(ccc1)Cl | 15 |
| 1s63_ligand_1_2.mol2 | 1s63 | 0.64557 | -6.51 | [NH2+]1CCN(C(=O)C1)c1cc(ccc1)Cl | 14 |
| 2q1j_ligand_3_51.mol2 | 2q1j | 0.584416 | -7.38 | CCNC(=O)Nc1ccc(cc1)Cl | 13 |
| 4dhs_ligand_2_9.mol2 | 4dhs | 0.56 | -6.08 | c1(cc(Cl)cc(Cl)c1)NC(=O)C | 12 |
100 ,
11
