1,3-thiazol-5-yl 2-oxobutanoate

C7H7NO3S — CID 174382853

IUPAC1,3-thiazol-5-yl 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cncs1
InChIInChI=1S/C7H7NO3S/c1-2-5(9)7(10)11-6-3-8-4-12-6/h3-4H,2H2,1H3
InChIKeyAPTNPKUBWRDEEB-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.03
Rot. Bonds3

About 1,3-thiazol-5-yl 2-oxobutanoate

1,3-thiazol-5-yl 2-oxobutanoate (PubChem CID 174382853) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1,3-thiazol-5-yl 2-oxobutanoate.

Molecular Properties

Compound Name1,3-thiazol-5-yl 2-oxobutanoate
PubChem CID174382853
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1,3-thiazol-5-yl 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cncs1
InChIInChI=1S/C7H7NO3S/c1-2-5(9)7(10)11-6-3-8-4-12-6/h3-4H,2H2,1H3
InChIKeyAPTNPKUBWRDEEB-UHFFFAOYSA-N
XLogP1.03
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-yl 2-oxobutanoate?
The IUPAC name of 1,3-thiazol-5-yl 2-oxobutanoate (CID 174382853) is 1,3-thiazol-5-yl 2-oxobutanoate.
What is the SMILES notation for 1,3-thiazol-5-yl 2-oxobutanoate?
The canonical SMILES for 1,3-thiazol-5-yl 2-oxobutanoate is CCC(=O)C(=O)Oc1cncs1.
What is the InChIKey of 1,3-thiazol-5-yl 2-oxobutanoate?
The InChIKey is APTNPKUBWRDEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-2-5(9)7(10)11-6-3-8-4-12-6/h3-4H,2H2,1H3.
What are the key properties of 1,3-thiazol-5-yl 2-oxobutanoate?
1,3-thiazol-5-yl 2-oxobutanoate has a molecular weight of 185.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-yl 2-oxobutanoate is sourced from PubChem (CID 174382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).