imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane

C14H12F3N3O2S — CID 170607318

IUPACimino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane
SMILES[H]N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ccc(OC)cn1
InChIInChI=1S/C14H12F3N3O2S/c1-22-10-4-5-13(20-9-10)23(18,21)8-6-12-11(14(15,16)17)3-2-7-19-12/h2-9,18H,1H3/b8-6+
InChIKeyAFHIMRSJDANTRD-SOFGYWHQSA-N
MW343.33 g/mol
LogP3.58
Rot. Bonds4

About imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane

imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane (PubChem CID 170607318) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane.

Molecular Properties

Compound Nameimino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane
PubChem CID170607318
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameimino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane
SMILES[H]N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ccc(OC)cn1
InChIInChI=1S/C14H12F3N3O2S/c1-22-10-4-5-13(20-9-10)23(18,21)8-6-12-11(14(15,16)17)3-2-7-19-12/h2-9,18H,1H3/b8-6+
InChIKeyAFHIMRSJDANTRD-SOFGYWHQSA-N
XLogP3.58
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane?
The IUPAC name of imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane (CID 170607318) is imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane.
What is the SMILES notation for imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane?
The canonical SMILES for imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane is [H]N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ccc(OC)cn1.
What is the InChIKey of imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane?
The InChIKey is AFHIMRSJDANTRD-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-22-10-4-5-13(20-9-10)23(18,21)8-6-12-11(14(15,16)17)3-2-7-19-12/h2-9,18H,1H3/b8-6+.
What are the key properties of imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane?
imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane has a molecular weight of 343.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imino-(5-methoxy-2-pyridinyl)-oxo-[(E)-2-[3-(trifluoromethyl)-2-pyridinyl]ethenyl]-λ6-sulfane is sourced from PubChem (CID 170607318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).