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

C12H17NO3S — CID 55119516

IUPACethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H17NO3S/c1-4-10(12(15)16-5-2)11(14)6-9-7-17-8(3)13-9/h7,10H,4-6H2,1-3H3
InChIKeyUWESQKIWEAHIMK-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds6

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

ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (PubChem CID 55119516) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
PubChem CID55119516
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H17NO3S/c1-4-10(12(15)16-5-2)11(14)6-9-7-17-8(3)13-9/h7,10H,4-6H2,1-3H3
InChIKeyUWESQKIWEAHIMK-UHFFFAOYSA-N
XLogP2.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.15
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-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (CID 55119516) is ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is CCOC(=O)C(CC)C(=O)Cc1csc(C)n1.
What is the InChIKey of ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The InChIKey is UWESQKIWEAHIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-10(12(15)16-5-2)11(14)6-9-7-17-8(3)13-9/h7,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate has a molecular weight of 255.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is sourced from PubChem (CID 55119516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).