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

C17H14ClF3N4O3S — CID 25156927

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

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (PubChem CID 25156927) has the molecular formula C17H14ClF3N4O3S and a molecular weight of 446.84 g/mol. Its IUPAC name is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
• PubChem CID: 25156927
• Molecular Formula: C17H14ClF3N4O3S
• Molecular Weight: 446.84 g/mol
• Exact Mass: 446.04
• IUPAC Name: (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
• SMILES: COc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1
• InChI: InChI=1S/C17H14ClF3N4O3S/c1-25-15(28-11-5-3-10(26-2)4-6-11)13(14(24-25)17(19,20)21)8-23-27-9-12-7-22-16(18)29-12/h3-8H,9H2,1-2H3/b23-8+
• InChIKey: UCGNGTYEADAFMI-LIMNOBDPSA-N
• XLogP: 4.90
• TPSA: 70.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.84
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?

The IUPAC name of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine (CID 25156927) is (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-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-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?

The canonical SMILES for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is COc1ccc(Oc2c(/C=N/OCc3cnc(Cl)s3)c(C(F)(F)F)nn2C)cc1.

What is the InChIKey of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?

The InChIKey is UCGNGTYEADAFMI-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H14ClF3N4O3S/c1-25-15(28-11-5-3-10(26-2)4-6-11)13(14(24-25)17(19,20)21)8-23-27-9-12-7-22-16(18)29-12/h3-8H,9H2,1-2H3/b23-8+.

What are the key properties of (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine?

(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine has a molecular weight of 446.84 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine is sourced from PubChem (CID 25156927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).