ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate

C11H16N2O3S — CID 54962430

IUPACethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC(C)c1sc(C)nc1C
InChIInChI=1S/C11H16N2O3S/c1-5-16-11(15)10(14)13-7(3)9-6(2)12-8(4)17-9/h7H,5H2,1-4H3,(H,13,14)
InChIKeyVSSYBWRGPNTROP-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate

ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate (PubChem CID 54962430) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate
PubChem CID54962430
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC(C)c1sc(C)nc1C
InChIInChI=1S/C11H16N2O3S/c1-5-16-11(15)10(14)13-7(3)9-6(2)12-8(4)17-9/h7H,5H2,1-4H3,(H,13,14)
InChIKeyVSSYBWRGPNTROP-UHFFFAOYSA-N
XLogP1.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate (CID 54962430) is ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NC(C)c1sc(C)nc1C.
What is the InChIKey of ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate?
The InChIKey is VSSYBWRGPNTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-5-16-11(15)10(14)13-7(3)9-6(2)12-8(4)17-9/h7H,5H2,1-4H3,(H,13,14).
What are the key properties of ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate?
ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate has a molecular weight of 256.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 54962430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).