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

C18H16ClF3N4O2S — CID 25157221

IUPAC(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1C
InChIInChI=1S/C18H16ClF3N4O2S/c1-10-4-5-12(6-11(10)2)28-16-14(15(18(20,21)22)25-26(16)3)8-24-27-9-13-7-23-17(19)29-13/h4-8H,9H2,1-3H3/b24-8+
InChIKeyUKZVSMGYGZAXLX-KTZMUZOWSA-N
MW444.87 g/mol
LogP5.51
Rot. Bonds6

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

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 25157221) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
PubChem CID25157221
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Name(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
SMILESCc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1C
InChIInChI=1S/C18H16ClF3N4O2S/c1-10-4-5-12(6-11(10)2)28-16-14(15(18(20,21)22)25-26(16)3)8-24-27-9-13-7-23-17(19)29-13/h4-8H,9H2,1-3H3/b24-8+
InChIKeyUKZVSMGYGZAXLX-KTZMUZOWSA-N
XLogP5.51
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 25157221) is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.
What is the SMILES notation for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The canonical SMILES for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is Cc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1C.
What is the InChIKey of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
The InChIKey is UKZVSMGYGZAXLX-KTZMUZOWSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c1-10-4-5-12(6-11(10)2)28-16-14(15(18(20,21)22)25-26(16)3)8-24-27-9-13-7-23-17(19)29-13/h4-8H,9H2,1-3H3/b24-8+.
What are the key properties of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 444.87 g/mol, XLogP of 5.51, 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-[5-(3,4-dimethylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 25157221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).