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

C13H16N2O2S — CID 3022530

IUPAC5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESC=CCN1C(=O)C(=CC=C2CCCN2C)OC1=S
InChIInChI=1S/C13H16N2O2S/c1-3-8-15-12(16)11(17-13(15)18)7-6-10-5-4-9-14(10)2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyMIMXHVDWSFTTPH-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.81
Rot. Bonds3

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

5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 3022530) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID3022530
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESC=CCN1C(=O)C(=CC=C2CCCN2C)OC1=S
InChIInChI=1S/C13H16N2O2S/c1-3-8-15-12(16)11(17-13(15)18)7-6-10-5-4-9-14(10)2/h3,6-7H,1,4-5,8-9H2,2H3
InChIKeyMIMXHVDWSFTTPH-UHFFFAOYSA-N
XLogP1.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 3022530) is 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one is C=CCN1C(=O)C(=CC=C2CCCN2C)OC1=S.
What is the InChIKey of 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is MIMXHVDWSFTTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-8-15-12(16)11(17-13(15)18)7-6-10-5-4-9-14(10)2/h3,6-7H,1,4-5,8-9H2,2H3.
What are the key properties of 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one?
5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 264.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 3022530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).