ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate

C11H13NO4S — CID 55242910

IUPACethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1nc(C)sc1C
InChIInChI=1S/C11H13NO4S/c1-4-16-11(15)9(14)5-8(13)10-6(2)17-7(3)12-10/h4-5H2,1-3H3
InChIKeyYNNNHIYVIDFZMX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.46
Rot. Bonds5

About ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate

ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate (PubChem CID 55242910) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate
PubChem CID55242910
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1nc(C)sc1C
InChIInChI=1S/C11H13NO4S/c1-4-16-11(15)9(14)5-8(13)10-6(2)17-7(3)12-10/h4-5H2,1-3H3
InChIKeyYNNNHIYVIDFZMX-UHFFFAOYSA-N
XLogP1.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate (CID 55242910) is ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1nc(C)sc1C.
What is the InChIKey of ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate?
The InChIKey is YNNNHIYVIDFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-4-16-11(15)9(14)5-8(13)10-6(2)17-7(3)12-10/h4-5H2,1-3H3.
What are the key properties of ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate?
ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate has a molecular weight of 255.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethyl-1,3-thiazol-4-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 55242910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).