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

C11H14N2O2S — CID 3310856

IUPAC3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCN1CCCC1=CC=C1OC(=S)N(C)C1=O
InChIInChI=1S/C11H14N2O2S/c1-12-7-3-4-8(12)5-6-9-10(14)13(2)11(16)15-9/h5-6H,3-4,7H2,1-2H3
InChIKeySRVLJRXQOLRBGW-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.25
Rot. Bonds1

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

3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 3310856) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID3310856
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCN1CCCC1=CC=C1OC(=S)N(C)C1=O
InChIInChI=1S/C11H14N2O2S/c1-12-7-3-4-8(12)5-6-9-10(14)13(2)11(16)15-9/h5-6H,3-4,7H2,1-2H3
InChIKeySRVLJRXQOLRBGW-UHFFFAOYSA-N
XLogP1.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.25
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-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 3310856) is 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CN1CCCC1=CC=C1OC(=S)N(C)C1=O.
What is the InChIKey of 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is SRVLJRXQOLRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-12-7-3-4-8(12)5-6-9-10(14)13(2)11(16)15-9/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 238.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 3310856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).