1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate

C13H20N2O4S — CID 166504881

IUPAC1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1csc(N)n1
InChIInChI=1S/C13H20N2O4S/c1-4-13(11(17)19-5-2,7-6-10(16)18-3)9-8-20-12(14)15-9/h8H,4-7H2,1-3H3,(H2,14,15)
InChIKeyJYUGSQCZRGRWSK-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.89
Rot. Bonds7

About 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate

1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate (PubChem CID 166504881) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate
PubChem CID166504881
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate
SMILESCCOC(=O)C(CC)(CCC(=O)OC)c1csc(N)n1
InChIInChI=1S/C13H20N2O4S/c1-4-13(11(17)19-5-2,7-6-10(16)18-3)9-8-20-12(14)15-9/h8H,4-7H2,1-3H3,(H2,14,15)
InChIKeyJYUGSQCZRGRWSK-UHFFFAOYSA-N
XLogP1.89
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate (CID 166504881) is 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate is CCOC(=O)C(CC)(CCC(=O)OC)c1csc(N)n1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate?
The InChIKey is JYUGSQCZRGRWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-13(11(17)19-5-2,7-6-10(16)18-3)9-8-20-12(14)15-9/h8H,4-7H2,1-3H3,(H2,14,15).
What are the key properties of 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate?
1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate has a molecular weight of 300.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylpentanedioate is sourced from PubChem (CID 166504881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).