(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine

C16H12ClF3N4O2S — CID 25157220

IUPAC(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1
InChIInChI=1S/C16H12ClF3N4O2S/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+
InChIKeyMNQWUJCYZOBSQT-GZIVZEMBSA-N
MW416.81 g/mol
LogP4.89
Rot. Bonds6

About (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 25157220) has the molecular formula C16H12ClF3N4O2S and a molecular weight of 416.81 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID25157220
Molecular FormulaC16H12ClF3N4O2S
Molecular Weight416.81 g/mol
Exact Mass416.03
IUPAC Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1
InChIInChI=1S/C16H12ClF3N4O2S/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+
InChIKeyMNQWUJCYZOBSQT-GZIVZEMBSA-N
XLogP4.89
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155546005
(E)-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
CID 155549532
(E)-1-[5-(3,5-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155562068
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(2-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156652
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(3-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156653
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-fluorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156654
(E)-1-[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25156655
(E)-1-[5-(4-bromophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25156656
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156927
(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25156928
(E)-1-[5-(2-chloro-5-methylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25156929
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(4-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156931

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 25157220) is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine is Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1.
What is the InChIKey of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is MNQWUJCYZOBSQT-GZIVZEMBSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2S/c1-24-14(26-10-5-3-2-4-6-10)12(13(23-24)16(18,19)20)8-22-25-9-11-7-21-15(17)27-11/h2-8H,9H2,1H3/b22-8+.
What are the key properties of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 416.81 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 25157220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).