ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C12H20N2O5S — CID 107262249

IUPACethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOCC(O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C12H20N2O5S/c1-3-5-6-17-7-9(15)8-20-12-14-13-10(19-12)11(16)18-4-2/h9,15H,3-8H2,1-2H3
InChIKeyUTSXNONOTSSZSG-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.52
Rot. Bonds10

About ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 107262249) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID107262249
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Nameethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOCC(O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C12H20N2O5S/c1-3-5-6-17-7-9(15)8-20-12-14-13-10(19-12)11(16)18-4-2/h9,15H,3-8H2,1-2H3
InChIKeyUTSXNONOTSSZSG-UHFFFAOYSA-N
XLogP1.52
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate 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 ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 107262249) is ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCCCOCC(O)CSc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is UTSXNONOTSSZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-3-5-6-17-7-9(15)8-20-12-14-13-10(19-12)11(16)18-4-2/h9,15H,3-8H2,1-2H3.
What are the key properties of ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-butoxy-2-hydroxypropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 107262249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).