5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C20H20N2O3S — CID 171128924

IUPAC5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OCCOc3cc(C)ccc3C)c2)S1
InChIInChI=1S/C20H20N2O3S/c1-13-6-7-14(2)17(10-13)25-9-8-24-16-5-3-4-15(11-16)12-18-19(23)22-20(21)26-18/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23)
InChIKeyZGRQCWWORNPAGI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.90
Rot. Bonds6

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

5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128924) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128924
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2cccc(OCCOc3cc(C)ccc3C)c2)S1
InChIInChI=1S/C20H20N2O3S/c1-13-6-7-14(2)17(10-13)25-9-8-24-16-5-3-4-15(11-16)12-18-19(23)22-20(21)26-18/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23)
InChIKeyZGRQCWWORNPAGI-UHFFFAOYSA-N
XLogP3.90
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-[[3-[3-(2,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2230680
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907
2-[3-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 138388037
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
2-imino-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128786
(5E)-5-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278475
(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792074
(5Z)-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792422
(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792410
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
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128924) is 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2cccc(OCCOc3cc(C)ccc3C)c2)S1.
What is the InChIKey of 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is ZGRQCWWORNPAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-6-7-14(2)17(10-13)25-9-8-24-16-5-3-4-15(11-16)12-18-19(23)22-20(21)26-18/h3-7,10-12H,8-9H2,1-2H3,(H2,21,22,23).
What are the key properties of 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).