(2-methyl-1,3-thiazol-4-yl) but-3-enoate

C8H9NO2S — CID 45091329

IUPAC(2-methyl-1,3-thiazol-4-yl) but-3-enoate
SMILESC=CCC(=O)Oc1csc(C)n1
InChIInChI=1S/C8H9NO2S/c1-3-4-8(10)11-7-5-12-6(2)9-7/h3,5H,1,4H2,2H3
InChIKeyFEDOKMLVBTZRQZ-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.93
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl) but-3-enoate

(2-methyl-1,3-thiazol-4-yl) but-3-enoate (PubChem CID 45091329) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl) but-3-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl) but-3-enoate
PubChem CID45091329
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(2-methyl-1,3-thiazol-4-yl) but-3-enoate
SMILESC=CCC(=O)Oc1csc(C)n1
InChIInChI=1S/C8H9NO2S/c1-3-4-8(10)11-7-5-12-6(2)9-7/h3,5H,1,4H2,2H3
InChIKeyFEDOKMLVBTZRQZ-UHFFFAOYSA-N
XLogP1.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl) but-3-enoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl) but-3-enoate (CID 45091329) is (2-methyl-1,3-thiazol-4-yl) but-3-enoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl) but-3-enoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl) but-3-enoate is C=CCC(=O)Oc1csc(C)n1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl) but-3-enoate?
The InChIKey is FEDOKMLVBTZRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-3-4-8(10)11-7-5-12-6(2)9-7/h3,5H,1,4H2,2H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl) but-3-enoate?
(2-methyl-1,3-thiazol-4-yl) but-3-enoate has a molecular weight of 183.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl) but-3-enoate is sourced from PubChem (CID 45091329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).