N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine

C17H12ClF3N4OS — CID 123482726

IUPACN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
SMILESCC(=NOc1ncc(C(F)(F)F)cc1Cl)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C17H12ClF3N4OS/c1-9-14(27-16(24-9)11-4-3-5-22-7-11)10(2)25-26-15-13(18)6-12(8-23-15)17(19,20)21/h3-8H,1-2H3
InChIKeyJWUPQNJZETZUOY-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.38
Rot. Bonds4

About N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine

N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine (PubChem CID 123482726) has the molecular formula C17H12ClF3N4OS and a molecular weight of 412.82 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine.

Molecular Properties

Compound NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
PubChem CID123482726
Molecular FormulaC17H12ClF3N4OS
Molecular Weight412.82 g/mol
Exact Mass412.04
IUPAC NameN-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
SMILESCC(=NOc1ncc(C(F)(F)F)cc1Cl)c1sc(-c2cccnc2)nc1C
InChIInChI=1S/C17H12ClF3N4OS/c1-9-14(27-16(24-9)11-4-3-5-22-7-11)10(2)25-26-15-13(18)6-12(8-23-15)17(19,20)21/h3-8H,1-2H3
InChIKeyJWUPQNJZETZUOY-UHFFFAOYSA-N
XLogP5.38
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-6-methylpyrimidin-2-yl)oxy-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
CID 123527684
(E)-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
CID 90440045
6-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxypyridine-3-carbonitrile
CID 123186441
6-ethoxy-2-[(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxypyrimidine-4,5-diamine
CID 89348710
1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine
CID 123774821
6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine
CID 123399208
N-[1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
CID 131732978
1-tert-butyl-3-[1-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
CID 2746328
1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 2741100
N-[(Z)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]-2-nitroaniline
CID 49309458
N-(1-fluorocyclopropanecarbonyl)-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58236143
4-methyl-2-pyridin-3-yl-N-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazole-5-carboxamide
CID 58236116

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine?
The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine (CID 123482726) is N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine.
What is the SMILES notation for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine?
The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine is CC(=NOc1ncc(C(F)(F)F)cc1Cl)c1sc(-c2cccnc2)nc1C.
What is the InChIKey of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine?
The InChIKey is JWUPQNJZETZUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS/c1-9-14(27-16(24-9)11-4-3-5-22-7-11)10(2)25-26-15-13(18)6-12(8-23-15)17(19,20)21/h3-8H,1-2H3.
What are the key properties of N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine?
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine has a molecular weight of 412.82 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine is sourced from PubChem (CID 123482726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).