3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C13H18N2O2S — CID 3017531

IUPAC3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1CCCC1=CC=C1OC(=S)N(CC)C1=O
InChIInChI=1S/C13H18N2O2S/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(18)17-11/h7-8H,3-6,9H2,1-2H3
InChIKeyDECLZXRSXROLLJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.03
Rot. Bonds3

About 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 3017531) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID3017531
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1CCCC1=CC=C1OC(=S)N(CC)C1=O
InChIInChI=1S/C13H18N2O2S/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(18)17-11/h7-8H,3-6,9H2,1-2H3
InChIKeyDECLZXRSXROLLJ-UHFFFAOYSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 3017531) is 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1CCCC1=CC=C1OC(=S)N(CC)C1=O.
What is the InChIKey of 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is DECLZXRSXROLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-14-9-5-6-10(14)7-8-11-12(16)15(4-2)13(18)17-11/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 266.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(1-ethylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 3017531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).