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

C22H24N2O4S — CID 171128915

IUPAC5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)c(OCC)c2)S1
InChIInChI=1S/C22H24N2O4S/c1-4-26-19-12-16(13-20-21(25)24-22(23)29-20)5-6-18(19)28-8-7-27-17-10-14(2)9-15(3)11-17/h5-6,9-13H,4,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyFGEMCJMZDXPSNF-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.30
Rot. Bonds8

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

5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 171128915) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID171128915
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)c(OCC)c2)S1
InChIInChI=1S/C22H24N2O4S/c1-4-26-19-12-16(13-20-21(25)24-22(23)29-20)5-6-18(19)28-8-7-27-17-10-14(2)9-15(3)11-17/h5-6,9-13H,4,7-8H2,1-3H3,(H2,23,24,25)
InChIKeyFGEMCJMZDXPSNF-UHFFFAOYSA-N
XLogP4.30
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792422
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 136525591
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277908
(5E)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171363212
(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792074
(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792410
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128924
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057016
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
(6E)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742162
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895775

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 171128915) is 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)c(OCC)c2)S1.
What is the InChIKey of 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is FGEMCJMZDXPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-26-19-12-16(13-20-21(25)24-22(23)29-20)5-6-18(19)28-8-7-27-17-10-14(2)9-15(3)11-17/h5-6,9-13H,4,7-8H2,1-3H3,(H2,23,24,25).
What are the key properties of 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 412.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171128915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).