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

C16H24N2O4S — CID 3738445

IUPACethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate
SMILESCCCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C16H24N2O4S/c1-4-6-7-8-16(12(19)21-5-2)10-15(3,22-13(16)20)11-9-23-14(17)18-11/h9H,4-8,10H2,1-3H3,(H2,17,18)
InChIKeyGTZZCEQQNSESGR-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.02
Rot. Bonds7

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

ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate (PubChem CID 3738445) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate
PubChem CID3738445
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate
SMILESCCCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C16H24N2O4S/c1-4-6-7-8-16(12(19)21-5-2)10-15(3,22-13(16)20)11-9-23-14(17)18-11/h9H,4-8,10H2,1-3H3,(H2,17,18)
InChIKeyGTZZCEQQNSESGR-UHFFFAOYSA-N
XLogP3.02
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate (CID 3738445) is ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate is CCCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O.
What is the InChIKey of ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate?
The InChIKey is GTZZCEQQNSESGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-4-6-7-8-16(12(19)21-5-2)10-15(3,22-13(16)20)11-9-23-14(17)18-11/h9H,4-8,10H2,1-3H3,(H2,17,18).
What are the key properties of ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate?
ethyl 5-(2-amino-1,3-thiazol-4-yl)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate has a molecular weight of 340.45 g/mol, XLogP of 3.02, 7 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)-5-methyl-2-oxo-3-pentyloxolane-3-carboxylate is sourced from PubChem (CID 3738445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).