4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde

C11H7NO2S2 — CID 6993416

IUPAC4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C11H7NO2S2/c13-6-8-3-1-7(2-4-8)5-9-10(14)12-11(15)16-9/h1-6H,(H,12,14,15)/b9-5+
InChIKeyQSCTZTIMXSIZQE-WEVVVXLNSA-N
MW249.32 g/mol
LogP1.99
Rot. Bonds2

About 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde

4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde (PubChem CID 6993416) has the molecular formula C11H7NO2S2 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
PubChem CID6993416
Molecular FormulaC11H7NO2S2
Molecular Weight249.32 g/mol
Exact Mass248.99
IUPAC Name4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
SMILESO=Cc1ccc(/C=C2/SC(=S)NC2=O)cc1
InChIInChI=1S/C11H7NO2S2/c13-6-8-3-1-7(2-4-8)5-9-10(14)12-11(15)16-9/h1-6H,(H,12,14,15)/b9-5+
InChIKeyQSCTZTIMXSIZQE-WEVVVXLNSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140
(5Z)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1340301
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 25067908
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629
(5E)-5-[[4-(2-hydroxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 121003270
(5E)-5-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87614900
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The IUPAC name of 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde (CID 6993416) is 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The canonical SMILES for 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde is O=Cc1ccc(/C=C2/SC(=S)NC2=O)cc1.
What is the InChIKey of 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
The InChIKey is QSCTZTIMXSIZQE-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H7NO2S2/c13-6-8-3-1-7(2-4-8)5-9-10(14)12-11(15)16-9/h1-6H,(H,12,14,15)/b9-5+.
What are the key properties of 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde?
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde has a molecular weight of 249.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde is sourced from PubChem (CID 6993416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).