ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate

C11H14N2O4S — CID 54558299

IUPACethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)C(=O)CC)s1
InChIInChI=1S/C11H14N2O4S/c1-3-7(14)10(15)13-6-9-12-5-8(18-9)11(16)17-4-2/h5H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyZOSZRLZFQPUXLI-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.92
Rot. Bonds6

About ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate

ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate (PubChem CID 54558299) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate
PubChem CID54558299
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(CNC(=O)C(=O)CC)s1
InChIInChI=1S/C11H14N2O4S/c1-3-7(14)10(15)13-6-9-12-5-8(18-9)11(16)17-4-2/h5H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyZOSZRLZFQPUXLI-UHFFFAOYSA-N
XLogP0.92
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate (CID 54558299) is ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(CNC(=O)C(=O)CC)s1.
What is the InChIKey of ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZOSZRLZFQPUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-7(14)10(15)13-6-9-12-5-8(18-9)11(16)17-4-2/h5H,3-4,6H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 270.31 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxobutanoylamino)methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).