4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

C12H9F3N2O2S — CID 172567845

IUPAC4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC2)s1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)10-8(11(18)19-16-10)6-7-2-3-9(20-7)17-4-1-5-17/h2-3,6H,1,4-5H2
InChIKeyGVEVBGMCMUAPSO-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.82
Rot. Bonds2

About 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172567845) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172567845
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC2)s1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)10-8(11(18)19-16-10)6-7-2-3-9(20-7)17-4-1-5-17/h2-3,6H,1,4-5H2
InChIKeyGVEVBGMCMUAPSO-UHFFFAOYSA-N
XLogP2.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172567845) is 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC2)s1.
What is the InChIKey of 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is GVEVBGMCMUAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)10-8(11(18)19-16-10)6-7-2-3-9(20-7)17-4-1-5-17/h2-3,6H,1,4-5H2.
What are the key properties of 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 302.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(azetidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).