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

C10H13NO3S — CID 62797937

IUPACethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1csc(C)n1
InChIInChI=1S/C10H13NO3S/c1-3-14-10(13)5-9(12)4-8-6-15-7(2)11-8/h6H,3-5H2,1-2H3
InChIKeyDRRWEMKPYBNCNM-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.52
Rot. Bonds5

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

ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (PubChem CID 62797937) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
PubChem CID62797937
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Nameethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1csc(C)n1
InChIInChI=1S/C10H13NO3S/c1-3-14-10(13)5-9(12)4-8-6-15-7(2)11-8/h6H,3-5H2,1-2H3
InChIKeyDRRWEMKPYBNCNM-UHFFFAOYSA-N
XLogP1.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.52
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 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (CID 62797937) is ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1csc(C)n1.
What is the InChIKey of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The InChIKey is DRRWEMKPYBNCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-14-10(13)5-9(12)4-8-6-15-7(2)11-8/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate has a molecular weight of 227.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is sourced from PubChem (CID 62797937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).