5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C12H12N2O2S — CID 171127950

IUPAC5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccccc2OCC)S1
InChIInChI=1S/C12H12N2O2S/c1-2-16-9-6-4-3-5-8(9)7-10-11(15)14-12(13)17-10/h3-7H,2H2,1H3,(H2,13,14,15)
InChIKeyUTFSGLHWEXAKJJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.22
Rot. Bonds3

About 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171127950) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171127950
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccccc2OCC)S1
InChIInChI=1S/C12H12N2O2S/c1-2-16-9-6-4-3-5-8(9)7-10-11(15)14-12(13)17-10/h3-7H,2H2,1H3,(H2,13,14,15)
InChIKeyUTFSGLHWEXAKJJ-UHFFFAOYSA-N
XLogP2.22
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-imino-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 138388085
(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792074
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
[2-bromo-6-ethoxy-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 171128821
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 136525591
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 171128800
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171127950) is 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccccc2OCC)S1.
What is the InChIKey of 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is UTFSGLHWEXAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-16-9-6-4-3-5-8(9)7-10-11(15)14-12(13)17-10/h3-7H,2H2,1H3,(H2,13,14,15).
What are the key properties of 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 248.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171127950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).