[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate

C8H9NO2S — CID 55265797

IUPAC[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate
SMILESCC(=O)O/C=C/c1scnc1C
InChIInChI=1S/C8H9NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h3-5H,1-2H3/b4-3+
InChIKeyVTWXDJCJKAEUMB-ONEGZZNKSA-N
MW183.23 g/mol
LogP1.99
Rot. Bonds2

About [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate

[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate (PubChem CID 55265797) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate
PubChem CID55265797
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate
SMILESCC(=O)O/C=C/c1scnc1C
InChIInChI=1S/C8H9NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h3-5H,1-2H3/b4-3+
InChIKeyVTWXDJCJKAEUMB-ONEGZZNKSA-N
XLogP1.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate?
The IUPAC name of [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate (CID 55265797) is [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate.
What is the SMILES notation for [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate?
The canonical SMILES for [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate is CC(=O)O/C=C/c1scnc1C.
What is the InChIKey of [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate?
The InChIKey is VTWXDJCJKAEUMB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h3-5H,1-2H3/b4-3+.
What are the key properties of [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate?
[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate has a molecular weight of 183.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl] acetate is sourced from PubChem (CID 55265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).