IMPPAT Phytochemical information: 
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole
Summary

SMILES: CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C
InChI: InChI=1S/C9H10N4O3S/c1-12(2)11-9-10-6(5-17-9)7-3-4-8(16-7)13(14)15/h3-5H,1-2H3,(H,10,11)
InChIKey: QXSIYYQGSPCIHN-UHFFFAOYSA-N
DeepSMILES: CNNcsccn5)cccco5)[N+]=O)[O-])))))))))))C
Scaffold Graph/Node/Bond level: c1coc(-c2cscn2)c1
Scaffold Graph/Node level: C1COC(C2CSCN2)C1
Scaffold Graph level: C1CCC(C2CCCC2)C1
Functional groups: cNN(C)C; csc; cnc; coc; c[N+](=O)[O-]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Furans
ClassyFire Subclass: Nitrofurans
Synonymous chemical names:
dmnt
External chemical identifiers:
CID:CID_92248; ChEMBL:CHEMBL313879; FDASRS:52EWZ23A94
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 254.27
Log P RDKit 2.2
Topological polar surface area (Å2) RDKit 84.44
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.22
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
2-(2,2-Dimethylhydrazino)-4-(5-nitro-2-furyl)thiazole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.35
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No