(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C14H16F3N3O2S — CID 87142038

IUPAC(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILES[H]N=S(=O)(c1nc(CC)c(C)o1)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8(2)22-13(20-11)23(18,21)9(3)10-5-6-12(19-7-10)14(15,16)17/h5-7,9,18H,4H2,1-3H3
InChIKeySBJXBQNXECUNDM-UHFFFAOYSA-N
MW347.36 g/mol
LogP4.13
Rot. Bonds4

About (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 87142038) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Name(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
PubChem CID87142038
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILES[H]N=S(=O)(c1nc(CC)c(C)o1)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C14H16F3N3O2S/c1-4-11-8(2)22-13(20-11)23(18,21)9(3)10-5-6-12(19-7-10)14(15,16)17/h5-7,9,18H,4H2,1-3H3
InChIKeySBJXBQNXECUNDM-UHFFFAOYSA-N
XLogP4.13
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The IUPAC name of (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 87142038) is (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.
What is the SMILES notation for (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The canonical SMILES for (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is [H]N=S(=O)(c1nc(CC)c(C)o1)C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The InChIKey is SBJXBQNXECUNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-4-11-8(2)22-13(20-11)23(18,21)9(3)10-5-6-12(19-7-10)14(15,16)17/h5-7,9,18H,4H2,1-3H3.
What are the key properties of (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
(4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 347.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-methyl-1,3-oxazol-2-yl)-imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 87142038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).