(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C14H16F3N3O2S — CID 87142039

IUPAC(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCCc1coc(S(=O)(=NC)C(C)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(20-11)23(21,18-3)9(2)10-5-6-12(19-7-10)14(15,16)17/h5-9H,4H2,1-3H3
InChIKeyQJLPZONLHHNVHU-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.87
Rot. Bonds4

About (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 87142039) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Name(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
PubChem CID87142039
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCCc1coc(S(=O)(=NC)C(C)c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(20-11)23(21,18-3)9(2)10-5-6-12(19-7-10)14(15,16)17/h5-9H,4H2,1-3H3
InChIKeyQJLPZONLHHNVHU-UHFFFAOYSA-N
XLogP3.87
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Ethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554328
(4,5-Dimethyl-1,3-oxazol-2-yl)imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554369
Methyl-[(4-methyl-1,3-oxazol-2-yl)imino]-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554372
Methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554374
(4-Ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 87142038
1-[6-(1,1-Difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-lambda6-sulfane
CID 88940914
[4-(4-Bromocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 89203662
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
2-[Amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
CID 91066516
4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 91607966
2-[(5-Fluoro-2-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 126781762
2-[(5-Fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 126789492

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The IUPAC name of (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 87142039) is (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.
What is the SMILES notation for (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The canonical SMILES for (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is CCc1coc(S(=O)(=NC)C(C)c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The InChIKey is QJLPZONLHHNVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-4-11-8-22-13(20-11)23(21,18-3)9(2)10-5-6-12(19-7-10)14(15,16)17/h5-9H,4H2,1-3H3.
What are the key properties of (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
(4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 347.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,3-oxazol-2-yl)-methylimino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 87142039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).