5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C22H22ClNO5S — CID 2895775

IUPAC5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C22H22ClNO5S/c1-4-27-18-11-15(12-19-21(25)24-22(26)30-19)10-17(23)20(18)29-6-5-28-16-8-13(2)7-14(3)9-16/h7-12H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyWKTSAJPYPNTISV-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.14
Rot. Bonds8

About 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2895775) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2895775
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1
InChIInChI=1S/C22H22ClNO5S/c1-4-27-18-11-15(12-19-21(25)24-22(26)30-19)10-17(23)20(18)29-6-5-28-16-8-13(2)7-14(3)9-16/h7-12H,4-6H2,1-3H3,(H,24,25,26)
InChIKeyWKTSAJPYPNTISV-UHFFFAOYSA-N
XLogP5.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2278524
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2896258
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
(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-chloro-5-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 166435079
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277908
5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895232
ethyl 2-[2-chloro-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 1232252
4-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3451261
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
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
5-[(3-ethoxy-4-hydroxy-5-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 123616506

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2895775) is 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1.
What is the InChIKey of 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WKTSAJPYPNTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-4-27-18-11-15(12-19-21(25)24-22(26)30-19)10-17(23)20(18)29-6-5-28-16-8-13(2)7-14(3)9-16/h7-12H,4-6H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.94 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2895775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).