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

C17H15N3O2 — CID 35594376

IUPAC(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3cccnc3)OC2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-20(2)14-7-5-12(6-8-14)10-15-17(21)22-16(19-15)13-4-3-9-18-11-13/h3-11H,1-2H3/b15-10+
InChIKeyXTEDAFQADZLEDX-XNTDXEJSSA-N
MW293.33 g/mol
LogP2.49
Rot. Bonds3

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

(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one (PubChem CID 35594376) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one
PubChem CID35594376
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one
SMILESCN(C)c1ccc(/C=C2/N=C(c3cccnc3)OC2=O)cc1
InChIInChI=1S/C17H15N3O2/c1-20(2)14-7-5-12(6-8-14)10-15-17(21)22-16(19-15)13-4-3-9-18-11-13/h3-11H,1-2H3/b15-10+
InChIKeyXTEDAFQADZLEDX-XNTDXEJSSA-N
XLogP2.49
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anibine
CID 249887
2-phenyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 1551558
2-(2-Phenylethenyl)-4-(pyridin-3-ylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
CID 2360773
4-Pyridin-3-ylmethylene-2-m-tolyl-4H-oxazol-5-one
CID 5285453
4-(4-Methoxybenzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIId)
CID 6112945
4-(4-Hydroxybenzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIIc)
CID 35594410
4-(4-Chlorobenzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIIb)
CID 108936379
4-(2-Hydroxybenzylidene)-2-(pyridin-3-yl)oxazol-5(4H)-one (IIIf)
CID 122711699
4-Benzylidene-2-(pyridin-3-yl) oxazol-5(4H)-one (IIIa)
CID 122711717
2-(pyridin-3-yl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one (IIIg)
CID 126963295
2-(4-Chloro-phenyl)-4-pyridin-3-ylmethylene-4H-oxazol-5-one
CID 813906
(E)-2-Methyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 1731601

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one (CID 35594376) is (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one is CN(C)c1ccc(/C=C2/N=C(c3cccnc3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one?
The InChIKey is XTEDAFQADZLEDX-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-20(2)14-7-5-12(6-8-14)10-15-17(21)22-16(19-15)13-4-3-9-18-11-13/h3-11H,1-2H3/b15-10+.
What are the key properties of (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one?
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one has a molecular weight of 293.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-pyridin-3-yl-1,3-oxazol-5-one is sourced from PubChem (CID 35594376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).