1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one

C20H20N2O2S — CID 59037033

IUPAC1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one
SMILESCN1C=CC=CC1=CC=C1C(=O)C(c2ccccc2)C(=S)N1CCO
InChIInChI=1S/C20H20N2O2S/c1-21-12-6-5-9-16(21)10-11-17-19(24)18(15-7-3-2-4-8-15)20(25)22(17)13-14-23/h2-12,18,23H,13-14H2,1H3
InChIKeyBPEOCEJHCSDTTK-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one

1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one (PubChem CID 59037033) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one
PubChem CID59037033
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one
SMILESCN1C=CC=CC1=CC=C1C(=O)C(c2ccccc2)C(=S)N1CCO
InChIInChI=1S/C20H20N2O2S/c1-21-12-6-5-9-16(21)10-11-17-19(24)18(15-7-3-2-4-8-15)20(25)22(17)13-14-23/h2-12,18,23H,13-14H2,1H3
InChIKeyBPEOCEJHCSDTTK-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one?
The IUPAC name of 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one (CID 59037033) is 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one?
The canonical SMILES for 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one is CN1C=CC=CC1=CC=C1C(=O)C(c2ccccc2)C(=S)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one?
The InChIKey is BPEOCEJHCSDTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-21-12-6-5-9-16(21)10-11-17-19(24)18(15-7-3-2-4-8-15)20(25)22(17)13-14-23/h2-12,18,23H,13-14H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one?
1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one has a molecular weight of 352.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-[2-(1-methyl-2-pyridinylidene)ethylidene]-4-phenyl-5-sulfanylidenepyrrolidin-3-one is sourced from PubChem (CID 59037033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).