ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate

C10H13NO3S — CID 23033634

IUPACethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1csc(C)n1
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)9(6(2)12)8-5-15-7(3)11-8/h5,9H,4H2,1-3H3
InChIKeyZWZVARWQKNBREA-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.69
Rot. Bonds4

About ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate

ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (PubChem CID 23033634) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
PubChem CID23033634
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Nameethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1csc(C)n1
InChIInChI=1S/C10H13NO3S/c1-4-14-10(13)9(6(2)12)8-5-15-7(3)11-8/h5,9H,4H2,1-3H3
InChIKeyZWZVARWQKNBREA-UHFFFAOYSA-N
XLogP1.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (CID 23033634) is ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1csc(C)n1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The InChIKey is ZWZVARWQKNBREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-4-14-10(13)9(6(2)12)8-5-15-7(3)11-8/h5,9H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate has a molecular weight of 227.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is sourced from PubChem (CID 23033634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).