1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine

C16H11ClF3N5O3S — CID 123774821

IUPAC1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine
SMILESCOc1cc(OC)nc(ON=C(c2sc(-c3cccnc3)nc2Cl)C(F)(F)F)n1
InChIInChI=1S/C16H11ClF3N5O3S/c1-26-9-6-10(27-2)23-15(22-9)28-25-12(16(18,19)20)11-13(17)24-14(29-11)8-4-3-5-21-7-8/h3-7H,1-2H3
InChIKeyHMXOUGCAXFTQDM-UHFFFAOYSA-N
MW445.81 g/mol
LogP4.01
Rot. Bonds6

About 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine

1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine (PubChem CID 123774821) has the molecular formula C16H11ClF3N5O3S and a molecular weight of 445.81 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine.

Molecular Properties

Compound Name1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine
PubChem CID123774821
Molecular FormulaC16H11ClF3N5O3S
Molecular Weight445.81 g/mol
Exact Mass445.02
IUPAC Name1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine
SMILESCOc1cc(OC)nc(ON=C(c2sc(-c3cccnc3)nc2Cl)C(F)(F)F)n1
InChIInChI=1S/C16H11ClF3N5O3S/c1-26-9-6-10(27-2)23-15(22-9)28-25-12(16(18,19)20)11-13(17)24-14(29-11)8-4-3-5-21-7-8/h3-7H,1-2H3
InChIKeyHMXOUGCAXFTQDM-UHFFFAOYSA-N
XLogP4.01
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.81
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(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
N-[1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
CID 131732978
N-(4-chloro-6-methylpyrimidin-2-yl)oxy-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
CID 123527684
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethanimine
CID 123482726
4-chloro-2-pyridin-3-yl-1,3-thiazole-5-carbonyl chloride
CID 86713748
4-chloro-N-(1-methoxyimino-2-methylpropan-2-yl)-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 123366475
4-chloro-N,N-dimethyl-2-pyridin-3-yl-1,3-thiazole-5-carbothioamide
CID 89394604
4-chloro-N-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 71114305
6-methyl-2-[1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxy-5-nitropyrimidin-4-amine
CID 123399208
6-ethoxy-2-[(E)-1-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethylideneamino]oxypyrimidine-4,5-diamine
CID 89348710
N-butan-2-yl-4-chloro-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 71111592
1-(4-methoxy-2-pyridin-3-yl-1,3-thiazol-5-yl)propan-1-one
CID 118609209

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine?
The IUPAC name of 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) is 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine.
What is the SMILES notation for 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine?
The canonical SMILES for 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine is COc1cc(OC)nc(ON=C(c2sc(-c3cccnc3)nc2Cl)C(F)(F)F)n1.
What is the InChIKey of 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine?
The InChIKey is HMXOUGCAXFTQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O3S/c1-26-9-6-10(27-2)23-15(22-9)28-25-12(16(18,19)20)11-13(17)24-14(29-11)8-4-3-5-21-7-8/h3-7H,1-2H3.
What are the key properties of 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine?
1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine has a molecular weight of 445.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(4,6-dimethoxypyrimidin-2-yl)oxy-2,2,2-trifluoroethanimine is sourced from PubChem (CID 123774821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).