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

C11H15NO3S — CID 62797771

IUPACmethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCC(C(=O)Cc1csc(C)n1)C(=O)OC
InChIInChI=1S/C11H15NO3S/c1-4-9(11(14)15-3)10(13)5-8-6-16-7(2)12-8/h6,9H,4-5H2,1-3H3
InChIKeyZMSXJRDCZBGHAA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.76
Rot. Bonds5

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

methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (PubChem CID 62797771) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
PubChem CID62797771
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCC(C(=O)Cc1csc(C)n1)C(=O)OC
InChIInChI=1S/C11H15NO3S/c1-4-9(11(14)15-3)10(13)5-8-6-16-7(2)12-8/h6,9H,4-5H2,1-3H3
InChIKeyZMSXJRDCZBGHAA-UHFFFAOYSA-N
XLogP1.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.76
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 methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (CID 62797771) is methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is CCC(C(=O)Cc1csc(C)n1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The InChIKey is ZMSXJRDCZBGHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-4-9(11(14)15-3)10(13)5-8-6-16-7(2)12-8/h6,9H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate has a molecular weight of 241.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is sourced from PubChem (CID 62797771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).