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

C13H12F2N2O3S — CID 136525591

IUPAC5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OC(F)F)c(OCC)c2)S1
InChIInChI=1S/C13H12F2N2O3S/c1-2-19-9-5-7(3-4-8(9)20-12(14)15)6-10-11(18)17-13(16)21-10/h3-6,12H,2H2,1H3,(H2,16,17,18)
InChIKeyPBOAKLZCRMYAHS-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.83
Rot. Bonds5

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

5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 136525591) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID136525591
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OC(F)F)c(OCC)c2)S1
InChIInChI=1S/C13H12F2N2O3S/c1-2-19-9-5-7(3-4-8(9)20-12(14)15)6-10-11(18)17-13(16)21-10/h3-6,12H,2H2,1H3,(H2,16,17,18)
InChIKeyPBOAKLZCRMYAHS-UHFFFAOYSA-N
XLogP2.83
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792422
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5Z)-2-imino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 154777666
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
[2-chloro-4-[(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 171129134
(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
CID 52526712
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127606
5-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127541
2-imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128443

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 136525591) is 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OC(F)F)c(OCC)c2)S1.
What is the InChIKey of 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is PBOAKLZCRMYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-2-19-9-5-7(3-4-8(9)20-12(14)15)6-10-11(18)17-13(16)21-10/h3-6,12H,2H2,1H3,(H2,16,17,18).
What are the key properties of 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 314.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136525591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).