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CAS 130000-40-7 Thifluzamide molecular structure lightbox
CAS RN: 130000-40-7

Thifluzamide

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  • Product code: ICTT3648
  • Purity/Analytical Methods: >98.0%(GC)
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130000-40-7 / N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

Standard CAS: 130000-40-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130000-40-7
Multi CAS
No
Molecular Formula
C13H6Br2F6N2O2S
Molecular Weight
528.060000
Exact Mass
527.840040
SMILES
CC1=NC(=C(S1)C(=O)NC2=C(C=C(C=C2Br)OC(F)(F)F)Br)C(F)(F)F
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)
InChIKey
WOSNCVAPUOFXEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.33
TPSA
51.22

LogP / Solubility

WLOGP
6.15
MLOGP
5.45
XLogP3
6
Consensus LogP
5.87
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H400 (98.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (98.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302: Harmful if swallowed [Warning Acute toxicity, oral] H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H370: Causes damage to organs [Danger Specific target organ toxicity, single exposure]
Precautionary Statement Codes
P273, P391, and P501 P203, P260, P264, P270, P273, P280, P301+P317, P308+P316, P318, P319, P321, P330, P391, P405, and P501

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