2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole

C14H16F3N3O2S — CID 91066516

IUPAC2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
SMILESCCc1nc(S(N)(=O)=C(C)c2ccc(C(F)(F)F)nc2)oc1C
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/h5-7H,4H2,1-3H3,(H2,18,21)
InChIKeyNBCAGJQAGPQXIY-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.72
Rot. Bonds3

About 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole

2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole (PubChem CID 91066516) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
PubChem CID91066516
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole
SMILESCCc1nc(S(N)(=O)=C(C)c2ccc(C(F)(F)F)nc2)oc1C
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/h5-7H,4H2,1-3H3,(H2,18,21)
InChIKeyNBCAGJQAGPQXIY-UHFFFAOYSA-N
XLogP2.72
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole?
The IUPAC name of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole (CID 91066516) is 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole is CCc1nc(S(N)(=O)=C(C)c2ccc(C(F)(F)F)nc2)oc1C.
What is the InChIKey of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole?
The InChIKey is NBCAGJQAGPQXIY-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/h5-7H,4H2,1-3H3,(H2,18,21).
What are the key properties of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole?
2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole has a molecular weight of 347.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-ethyl-5-methyl-1,3-oxazole is sourced from PubChem (CID 91066516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).