3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

C20H19N3O2S2 — CID 1371449

IUPAC3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESCCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C20H19N3O2S2/c1-2-14-5-7-15(8-6-14)12-17-19(25)23(20(26)27-17)11-9-18(24)22-16-4-3-10-21-13-16/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,24)/b17-12+
InChIKeyIZBZZMZLSUFGPU-SFQUDFHCSA-N
MW397.53 g/mol
LogP3.87
Rot. Bonds6

About 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide

3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (PubChem CID 1371449) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
PubChem CID1371449
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide
SMILESCCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1
InChIInChI=1S/C20H19N3O2S2/c1-2-14-5-7-15(8-6-14)12-17-19(25)23(20(26)27-17)11-9-18(24)22-16-4-3-10-21-13-16/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,24)/b17-12+
InChIKeyIZBZZMZLSUFGPU-SFQUDFHCSA-N
XLogP3.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide 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 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide (CID 1371449) is 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
The InChIKey is IZBZZMZLSUFGPU-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-2-14-5-7-15(8-6-14)12-17-19(25)23(20(26)27-17)11-9-18(24)22-16-4-3-10-21-13-16/h3-8,10,12-13H,2,9,11H2,1H3,(H,22,24)/b17-12+.
What are the key properties of 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide?
3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide has a molecular weight of 397.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 1371449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).