Thifluzamide
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Basic Info
| Common Name | Thifluzamide(F05857) |
| 2D Structure | |
| FRCD ID | F05857 |
| CAS Number | 130000-40-7 |
| PubChem CID | 86389 |
| Formula | C13H6Br2F6N2O2S |
| IUPAC Name | N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide |
| InChI Key | WOSNCVAPUOFXEH-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24) |
| Canonical SMILES | CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F |
| Isomeric SMILES | CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F |
| Synonyms |
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
Thifluzamide
130000-40-7
N-(2,6-Dibromo-4-(trifluoromethoxy)phenyl)-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide
UNII-2J3TB6Z254
WOSNCVAPUOFXEH-UHFFFAOYSA-N
2J3TB6Z254
A1-01907
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide
Thifluzamide [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2,4,5-trisubstituted thiazoles |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Trihalomethane - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboximidic acid - Carboximidic acid derivative - Organic nitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Halomethane - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 528.061 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 3 |
| Complexity | 512 |
| Monoisotopic Mass | 525.842 |
| Exact Mass | 527.84 |
| XLogP | 6 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9719 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2- | 0.5143 |
| P-glycoprotein Substrate | Non-substrate | 0.8640 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7229 |
| Non-inhibitor | 0.9193 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8888 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7562 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7734 |
| CYP450 2D6 Substrate | Non-substrate | 0.8276 |
| CYP450 3A4 Substrate | Non-substrate | 0.5161 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8670 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6261 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8694 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8052 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6251 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8686 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9934 |
| Non-inhibitor | 0.8129 | |
| AMES Toxicity | Non AMES toxic | 0.6355 |
| Carcinogens | Non-carcinogens | 0.8588 |
| Fish Toxicity | High FHMT | 0.9630 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9752 |
| Honey Bee Toxicity | Low HBT | 0.7036 |
| Biodegradation | Not ready biodegradable | 0.9951 |
| Acute Oral Toxicity | III | 0.5673 |
| Carcinogenicity (Three-class) | Non-required | 0.4464 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0631 | LogS |
| Caco-2 Permeability | 1.5953 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5321 | LD50, mol/kg |
| Fish Toxicity | 1.4270 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8563 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.5ppm | |||
| Rice | Korea | 00.1ppm |