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

C13H9F3N2O3S — CID 172568074

IUPAC(4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)11-9(12(20)21-17-11)5-8-1-2-10(22-8)18-4-3-7(19)6-18/h1-2,5H,3-4,6H2/b9-5-
InChIKeyJMWDQTIPGHZGGQ-UITAMQMPSA-N
MW330.29 g/mol
LogP2.39
Rot. Bonds2

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

(4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172568074) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172568074
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name(4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)11-9(12(20)21-17-11)5-8-1-2-10(22-8)18-4-3-7(19)6-18/h1-2,5H,3-4,6H2/b9-5-
InChIKeyJMWDQTIPGHZGGQ-UITAMQMPSA-N
XLogP2.39
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172568074) is (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1CCN(c2ccc(/C=C3\C(=O)ON=C3C(F)(F)F)s2)C1.
What is the InChIKey of (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is JMWDQTIPGHZGGQ-UITAMQMPSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)11-9(12(20)21-17-11)5-8-1-2-10(22-8)18-4-3-7(19)6-18/h1-2,5H,3-4,6H2/b9-5-.
What are the key properties of (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
(4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 330.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(3-oxopyrrolidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172568074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).