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

C12H17N2O2S+ — CID 3494121

IUPAC3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=CC=C2CCC[NH+]2C)OC1=S
InChIInChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3/p+1
InChIKeyYADMFLGOGVPZGG-UHFFFAOYSA-O
MW253.35 g/mol
LogP0.23
Rot. Bonds2

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

3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 3494121) has the molecular formula C12H17N2O2S+ and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID3494121
Molecular FormulaC12H17N2O2S+
Molecular Weight253.35 g/mol
Exact Mass253.10
IUPAC Name3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)C(=CC=C2CCC[NH+]2C)OC1=S
InChIInChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3/p+1
InChIKeyYADMFLGOGVPZGG-UHFFFAOYSA-O
XLogP0.23
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 3494121) is 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)C(=CC=C2CCC[NH+]2C)OC1=S.
What is the InChIKey of 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is YADMFLGOGVPZGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O2S/c1-3-14-11(15)10(16-12(14)17)7-6-9-5-4-8-13(9)2/h6-7H,3-5,8H2,1-2H3/p+1.
What are the key properties of 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 253.35 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(1-methylpyrrolidin-1-ium-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 3494121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).