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

C13H11F3N2O2S — CID 172568091

IUPAC4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCCC2)s1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-9(12(19)20-17-11)7-8-3-4-10(21-8)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2
InChIKeyVGNPSGUUIJLOPL-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.21
Rot. Bonds2

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

4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172568091) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172568091
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCCC2)s1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)11-9(12(19)20-17-11)7-8-3-4-10(21-8)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2
InChIKeyVGNPSGUUIJLOPL-UHFFFAOYSA-N
XLogP3.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.21
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-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172568091) is 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCCC2)s1.
What is the InChIKey of 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is VGNPSGUUIJLOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)11-9(12(19)20-17-11)7-8-3-4-10(21-8)18-5-1-2-6-18/h3-4,7H,1-2,5-6H2.
What are the key properties of 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 316.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyrrolidin-1-ylthiophen-2-yl)methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172568091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).