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

C13H18N2O4S — CID 825970

IUPACethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@](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)/t12-,13+/m1/s1
InChIKeyXITNPQXGYUKJRD-OLZOCXBDSA-N
MW298.36 g/mol
LogP1.85
Rot. Bonds4

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

ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 825970) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID825970
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@](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)/t12-,13+/m1/s1
InChIKeyXITNPQXGYUKJRD-OLZOCXBDSA-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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Related Compounds

ethyl (3S,5S)-3-ethyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-2-oxooxolane-3-carboxylate
CID 1097109
ethyl (3R,5R)-5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 1097076
ethyl 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 2871820
(3R,5S)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyloxolan-2-one
CID 912934
(3S,5S,8R)-3-(2-amino-1,3-thiazol-4-yl)-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 6570861
ethyl 1-(2-methyl-1,3-thiazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 58654222
ethyl 2-amino-1,3-thiazole-4-carboxylate;ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 158338935
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylbutanoate
CID 138673569
ethyl 1-(2-methyl-1,3-thiazol-4-yl)-3-oxocyclopentane-1-carboxylate
CID 58654220
ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate
CID 154091027
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate (CID 825970) is ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@]1(CC)C[C@](C)(c2csc(N)n2)OC1=O.
What is the InChIKey of ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is XITNPQXGYUKJRD-OLZOCXBDSA-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)/t12-,13+/m1/s1.
What are the key properties of ethyl (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate?
ethyl (3S,5R)-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 (3S,5R)-5-(2-amino-1,3-thiazol-4-yl)-3-ethyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 825970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).