ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

C13H18N2O4S — CID 2871828

IUPACethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C13H18N2O4S/c1-4-13(9(16)18-5-2)7-12(3,19-10(13)17)8-6-20-11(14)15-8/h6H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyXITNPQXGYUKJRD-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.85
Rot. Bonds4

About ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate

ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 2871828) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID2871828
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1(CC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C13H18N2O4S/c1-4-13(9(16)18-5-2)7-12(3,19-10(13)17)8-6-20-11(14)15-8/h6H,4-5,7H2,1-3H3,(H2,14,15)
InChIKeyXITNPQXGYUKJRD-UHFFFAOYSA-N
XLogP1.85
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (CID 2871828) is ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1(CC)CC(C)(c2csc(N)n2)OC1=O.
What is the InChIKey of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is XITNPQXGYUKJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-4-13(9(16)18-5-2)7-12(3,19-10(13)17)8-6-20-11(14)15-8/h6H,4-5,7H2,1-3H3,(H2,14,15).
What are the key properties of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 2871828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).