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

C15H22N2O4S — CID 2902069

IUPACethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C15H22N2O4S/c1-4-6-7-15(11(18)20-5-2)9-14(3,21-12(15)19)10-8-22-13(16)17-10/h8H,4-7,9H2,1-3H3,(H2,16,17)
InChIKeyHJZKAVVWQOXQLT-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.63
Rot. Bonds6

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

ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 2902069) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID2902069
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O
InChIInChI=1S/C15H22N2O4S/c1-4-6-7-15(11(18)20-5-2)9-14(3,21-12(15)19)10-8-22-13(16)17-10/h8H,4-7,9H2,1-3H3,(H2,16,17)
InChIKeyHJZKAVVWQOXQLT-UHFFFAOYSA-N
XLogP2.63
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.63
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-butyl-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate (CID 2902069) is ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate is CCCCC1(C(=O)OCC)CC(C)(c2csc(N)n2)OC1=O.
What is the InChIKey of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is HJZKAVVWQOXQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-4-6-7-15(11(18)20-5-2)9-14(3,21-12(15)19)10-8-22-13(16)17-10/h8H,4-7,9H2,1-3H3,(H2,16,17).
What are the key properties of ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate?
ethyl 5-(2-amino-1,3-thiazol-4-yl)-3-butyl-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.63, 6 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-butyl-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 2902069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).