ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate

C11H13NO5S — CID 134918331

IUPACethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C(=O)c1nc(C)sc1C(=O)OCC
InChIInChI=1S/C11H13NO5S/c1-4-16-10(14)8(13)7-9(11(15)17-5-2)18-6(3)12-7/h4-5H2,1-3H3
InChIKeyPPZAXMKEOOJTBD-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.37
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate

ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate (PubChem CID 134918331) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate
PubChem CID134918331
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Nameethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C(=O)c1nc(C)sc1C(=O)OCC
InChIInChI=1S/C11H13NO5S/c1-4-16-10(14)8(13)7-9(11(15)17-5-2)18-6(3)12-7/h4-5H2,1-3H3
InChIKeyPPZAXMKEOOJTBD-UHFFFAOYSA-N
XLogP1.37
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
Ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 134892477
Methyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696570
Methyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 106696596
Ethyl 5-acetyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376357
Ethyl 5-acetyl-2-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazole-4-carboxylate
CID 107376534
Ethyl 2-amino-4-(2-ethoxy-2-oxoacetyl)-1,3-thiazole-5-carboxylate
CID 10890998
Ethyl 4-ethyl-2-methylthiazole-5-carboxylate
CID 15093929
Methyl 2-bromo-4-(2-methoxy-2-oxoethyl)thiazole-5-carboxylate
CID 22934839
Methyl 2-diethoxyphosphinothioyloxy-4-(2-methoxy-2-oxoethyl)-1,3-thiazole-5-carboxylate
CID 53868067
2-(5-Ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid
CID 57186820
Ethyl 4-(2-ethoxy-2-oxoethyl)-2-(methylthio)thiazole-5-carboxylate
CID 67510815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate (CID 134918331) is ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)C(=O)c1nc(C)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PPZAXMKEOOJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-4-16-10(14)8(13)7-9(11(15)17-5-2)18-6(3)12-7/h4-5H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoacetyl)-2-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).