3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde

C13H18N2O2S — CID 175154873

IUPAC3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde
SMILESCCN1C(=O)C(=CC=C2CCCN2C)OC1C=S
InChIInChI=1S/C13H18N2O2S/c1-3-15-12(9-18)17-11(13(15)16)7-6-10-5-4-8-14(10)2/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyBCIVVPJVPDYUOT-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.68
Rot. Bonds3

About 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde

3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde (PubChem CID 175154873) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde.

Molecular Properties

Compound Name3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde
PubChem CID175154873
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde
SMILESCCN1C(=O)C(=CC=C2CCCN2C)OC1C=S
InChIInChI=1S/C13H18N2O2S/c1-3-15-12(9-18)17-11(13(15)16)7-6-10-5-4-8-14(10)2/h6-7,9,12H,3-5,8H2,1-2H3
InChIKeyBCIVVPJVPDYUOT-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', '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 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde?
The IUPAC name of 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde (CID 175154873) is 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde.
What is the SMILES notation for 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde?
The canonical SMILES for 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde is CCN1C(=O)C(=CC=C2CCCN2C)OC1C=S.
What is the InChIKey of 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde?
The InChIKey is BCIVVPJVPDYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-15-12(9-18)17-11(13(15)16)7-6-10-5-4-8-14(10)2/h6-7,9,12H,3-5,8H2,1-2H3.
What are the key properties of 3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde?
3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde has a molecular weight of 266.37 g/mol, XLogP of 1.68, 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-methylpyrrolidin-2-ylidene)ethylidene]-4-oxo-1,3-oxazolidine-2-carbothialdehyde is sourced from PubChem (CID 175154873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).