3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione

C12H12N2O2S — CID 644817

IUPAC3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione
SMILESCCn1c(O)c(/C=N/c2ccccc2)oc1=S
InChIInChI=1S/C12H12N2O2S/c1-2-14-11(15)10(16-12(14)17)8-13-9-6-4-3-5-7-9/h3-8,15H,2H2,1H3/b13-8+
InChIKeyMIWJULPPZGBHHR-MDWZMJQESA-N
MW248.31 g/mol
LogP3.29
Rot. Bonds3

About 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione

3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione (PubChem CID 644817) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione
PubChem CID644817
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione
SMILESCCn1c(O)c(/C=N/c2ccccc2)oc1=S
InChIInChI=1S/C12H12N2O2S/c1-2-14-11(15)10(16-12(14)17)8-13-9-6-4-3-5-7-9/h3-8,15H,2H2,1H3/b13-8+
InChIKeyMIWJULPPZGBHHR-MDWZMJQESA-N
XLogP3.29
TPSA50.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione 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

4-Thiazolidinone, 3-ethyl-5-[(phenylamino)methylene]-2-thioxo-
CID 170221
(E)-3-ethyl-5-((phenylamino)methylene)thiazolidine-2,4-dione
CID 1416942
5-[(Phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1870876
(5Z)-5-(anilinomethylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4274100
3-Butyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451622
3-Ethyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451167
(5E)-3-methyl-5-[(phenylamino)methylidene]-2-thioxo-1,3-oxazolidin-4-one
CID 3850036
3-Ethyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115051
3-Butyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115052
2-(3,4-Dimethyl-1,3-oxazol-2(3H)-ylidene)-N-phenylethan-1-imine--hydrogen iodide (1/1)
CID 154734606
3-Ethyl-5-(((4-fluorophenyl)amino)methylene)-2-thioxo-1,3-thiazolidin-4-one
CID 4075496
5-[(4-Fluorophenyl)iminomethyl]-4-hydroxy-3-methyl-1,3-thiazole-2-thione
CID 137249270

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione (CID 644817) is 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione is CCn1c(O)c(/C=N/c2ccccc2)oc1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
The InChIKey is MIWJULPPZGBHHR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-14-11(15)10(16-12(14)17)8-13-9-6-4-3-5-7-9/h3-8,15H,2H2,1H3/b13-8+.
What are the key properties of 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione?
3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione has a molecular weight of 248.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-(phenyliminomethyl)-1,3-oxazole-2-thione is sourced from PubChem (CID 644817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).