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

C10H11NO4S — CID 123525885

IUPACethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ncc(C)s1
InChIInChI=1S/C10H11NO4S/c1-3-15-10(14)8(13)4-7(12)9-11-5-6(2)16-9/h5H,3-4H2,1-2H3
InChIKeyKWADMJOJGOMHPW-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.16
Rot. Bonds5

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

ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate (PubChem CID 123525885) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
PubChem CID123525885
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Nameethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ncc(C)s1
InChIInChI=1S/C10H11NO4S/c1-3-15-10(14)8(13)4-7(12)9-11-5-6(2)16-9/h5H,3-4H2,1-2H3
InChIKeyKWADMJOJGOMHPW-UHFFFAOYSA-N
XLogP1.16
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.16
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-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate (CID 123525885) is ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ncc(C)s1.
What is the InChIKey of ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
The InChIKey is KWADMJOJGOMHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-3-15-10(14)8(13)4-7(12)9-11-5-6(2)16-9/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate?
ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate has a molecular weight of 241.27 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methyl-1,3-thiazol-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 123525885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).