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

C12H17NO3S — CID 62797936

IUPACethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H17NO3S/c1-5-16-11(15)12(3,4)10(14)6-9-7-17-8(2)13-9/h7H,5-6H2,1-4H3
InChIKeyZYSGCSODCCFDGZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.15
Rot. Bonds5

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

ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (PubChem CID 62797936) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
PubChem CID62797936
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)Cc1csc(C)n1
InChIInChI=1S/C12H17NO3S/c1-5-16-11(15)12(3,4)10(14)6-9-7-17-8(2)13-9/h7H,5-6H2,1-4H3
InChIKeyZYSGCSODCCFDGZ-UHFFFAOYSA-N
XLogP2.15
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate (CID 62797936) is ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)Cc1csc(C)n1.
What is the InChIKey of ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
The InChIKey is ZYSGCSODCCFDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-5-16-11(15)12(3,4)10(14)6-9-7-17-8(2)13-9/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate?
ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate has a molecular weight of 255.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-3-oxobutanoate is sourced from PubChem (CID 62797936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).