2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite

C17H14F3IN4O2S — CID 126621221

IUPAC2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite
SMILESO=c1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCCSI)cn2)c[nH]1
InChIInChI=1S/C17H14F3IN4O2S/c18-17(19,20)14-9-25(10-27-5-6-28-21)16(24-14)12-1-3-13(22-8-12)11-2-4-15(26)23-7-11/h1-4,7-9H,5-6,10H2,(H,23,26)
InChIKeyCEPQGQQTUDMNDO-UHFFFAOYSA-N
MW522.29 g/mol
LogP4.38
Rot. Bonds7

About 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite

2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite (PubChem CID 126621221) has the molecular formula C17H14F3IN4O2S and a molecular weight of 522.29 g/mol. Its IUPAC name is 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite
PubChem CID126621221
Molecular FormulaC17H14F3IN4O2S
Molecular Weight522.29 g/mol
Exact Mass521.98
IUPAC Name2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite
SMILESO=c1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCCSI)cn2)c[nH]1
InChIInChI=1S/C17H14F3IN4O2S/c18-17(19,20)14-9-25(10-27-5-6-28-21)16(24-14)12-1-3-13(22-8-12)11-2-4-15(26)23-7-11/h1-4,7-9H,5-6,10H2,(H,23,26)
InChIKeyCEPQGQQTUDMNDO-UHFFFAOYSA-N
XLogP4.38
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite?
The IUPAC name of 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite (CID 126621221) is 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite is O=c1ccc(-c2ccc(-c3nc(C(F)(F)F)cn3COCCSI)cn2)c[nH]1.
What is the InChIKey of 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite?
The InChIKey is CEPQGQQTUDMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3IN4O2S/c18-17(19,20)14-9-25(10-27-5-6-28-21)16(24-14)12-1-3-13(22-8-12)11-2-4-15(26)23-7-11/h1-4,7-9H,5-6,10H2,(H,23,26).
What are the key properties of 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite?
2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite has a molecular weight of 522.29 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(6-oxo-1H-pyridin-3-yl)-3-pyridinyl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl thiohypoiodite is sourced from PubChem (CID 126621221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).