2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one

C11H15NO2S — CID 175911040

IUPAC2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one
SMILESCCCC(=O)C(=Cc1nccs1)OCC
InChIInChI=1S/C11H15NO2S/c1-3-5-9(13)10(14-4-2)8-11-12-6-7-15-11/h6-8H,3-5H2,1-2H3
InChIKeyVOYLPEMRYZLTRJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.89
Rot. Bonds6

About 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one

2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one (PubChem CID 175911040) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one
PubChem CID175911040
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one
SMILESCCCC(=O)C(=Cc1nccs1)OCC
InChIInChI=1S/C11H15NO2S/c1-3-5-9(13)10(14-4-2)8-11-12-6-7-15-11/h6-8H,3-5H2,1-2H3
InChIKeyVOYLPEMRYZLTRJ-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one?
The IUPAC name of 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one (CID 175911040) is 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one.
What is the SMILES notation for 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one?
The canonical SMILES for 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one is CCCC(=O)C(=Cc1nccs1)OCC.
What is the InChIKey of 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one?
The InChIKey is VOYLPEMRYZLTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-5-9(13)10(14-4-2)8-11-12-6-7-15-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one?
2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one has a molecular weight of 225.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one is sourced from PubChem (CID 175911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).