ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate

C9H11NO4S — CID 63899098

IUPACethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1ccsc1=O
InChIInChI=1S/C9H11NO4S/c1-2-14-8(12)5-7(11)6-10-3-4-15-9(10)13/h3-4H,2,5-6H2,1H3
InChIKeyGLNDNOXBXWSEKA-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.43
Rot. Bonds5

About ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate

ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate (PubChem CID 63899098) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate
PubChem CID63899098
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Nameethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1ccsc1=O
InChIInChI=1S/C9H11NO4S/c1-2-14-8(12)5-7(11)6-10-3-4-15-9(10)13/h3-4H,2,5-6H2,1H3
InChIKeyGLNDNOXBXWSEKA-UHFFFAOYSA-N
XLogP0.43
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxopentyl)-1,3-thiazol-2-one
CID 63312936
N-methoxy-2-(2-oxo-1,3-thiazol-3-yl)acetamide
CID 130634246
2-(2-oxo-1,3-thiazol-3-yl)acetohydrazide
CID 63578715
ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
CID 63898720
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1,3-thiazol-2-one
CID 63312406
N-(2-methylbutan-2-yl)-2-(2-oxo-1,3-thiazol-3-yl)acetamide
CID 115646866
ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
CID 113413565
ethyl 3-oxo-4-(4-oxoquinolin-1-yl)butanoate
CID 63899087
N-(4-amino-2,6-dichlorophenyl)-2-(2-oxo-1,3-thiazol-3-yl)acetamide
CID 55203691
ethyl 1-methyl-5-[(2-oxo-1,3-thiazol-3-yl)methyl]pyrazole-4-carboxylate
CID 116630304
N-(2-methyl-4-oxopentan-3-yl)-2-(2-oxo-1,3-thiazol-3-yl)acetamide
CID 63312220

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate (CID 63899098) is ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate is CCOC(=O)CC(=O)Cn1ccsc1=O.
What is the InChIKey of ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate?
The InChIKey is GLNDNOXBXWSEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-14-8(12)5-7(11)6-10-3-4-15-9(10)13/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate?
ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate has a molecular weight of 229.26 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate is sourced from PubChem (CID 63899098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).