(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one

C12H9F5N2O2S — CID 172567858

IUPAC(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/C(=O)ON=C2C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C12H9F5N2O2S/c1-19(2)8-4-3-6(22-8)5-7-9(18-21-10(7)20)11(13,14)12(15,16)17/h3-5H,1-2H3/b7-5+
InChIKeyZJCBKAOPQMKZFV-FNORWQNLSA-N
MW340.27 g/mol
LogP3.31
Rot. Bonds3

About (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one

(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one (PubChem CID 172567858) has the molecular formula C12H9F5N2O2S and a molecular weight of 340.27 g/mol. Its IUPAC name is (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
PubChem CID172567858
Molecular FormulaC12H9F5N2O2S
Molecular Weight340.27 g/mol
Exact Mass340.03
IUPAC Name(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/C(=O)ON=C2C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C12H9F5N2O2S/c1-19(2)8-4-3-6(22-8)5-7-9(18-21-10(7)20)11(13,14)12(15,16)17/h3-5H,1-2H3/b7-5+
InChIKeyZJCBKAOPQMKZFV-FNORWQNLSA-N
XLogP3.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.31
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one (CID 172567858) is (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one is CN(C)c1ccc(/C=C2/C(=O)ON=C2C(F)(F)C(F)(F)F)s1.
What is the InChIKey of (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
The InChIKey is ZJCBKAOPQMKZFV-FNORWQNLSA-N. The full InChI is InChI=1S/C12H9F5N2O2S/c1-19(2)8-4-3-6(22-8)5-7-9(18-21-10(7)20)11(13,14)12(15,16)17/h3-5H,1-2H3/b7-5+.
What are the key properties of (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one?
(4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one has a molecular weight of 340.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(dimethylamino)thiophen-2-yl]methylidene]-3-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).