N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C19H20BrF3N4O3S — CID 165388064

About N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 165388064) has the molecular formula C19H20BrF3N4O3S and a molecular weight of 521.36 g/mol. Its IUPAC name is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 165388064
• Molecular Formula: C19H20BrF3N4O3S
• Molecular Weight: 521.36 g/mol
• Exact Mass: 520.04
• IUPAC Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)C(F)(F)F)c2)nc1C
• InChI: InChI=1S/C19H20BrF3N4O3S/c1-5-27(3)11-24-16-10-15(20)17(25-12(16)2)30-13-7-6-8-14(9-13)31(4,29)26-18(28)19(21,22)23/h6-11H,5H2,1-4H3/b24-11+
• InChIKey: JHMVFXZRBIVXLM-BHGWPJFGSA-N
• XLogP: 5.10
• TPSA: 84.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 165388064) is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)C(F)(F)F)c2)nc1C.

What is the InChIKey of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is JHMVFXZRBIVXLM-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H20BrF3N4O3S/c1-5-27(3)11-24-16-10-15(20)17(25-12(16)2)30-13-7-6-8-14(9-13)31(4,29)26-18(28)19(21,22)23/h6-11H,5H2,1-4H3/b24-11+.

What are the key properties of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 521.36 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 165388064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).