5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C20H18FNO5S — CID 3588722

IUPAC5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C20H18FNO5S/c1-25-16-6-3-13(17(12-16)26-2)11-18-19(23)22(20(24)28-18)9-10-27-15-7-4-14(21)5-8-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJKQSVUCOEJLSDF-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.96
Rot. Bonds7

About 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3588722) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID3588722
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(OC)c1
InChIInChI=1S/C20H18FNO5S/c1-25-16-6-3-13(17(12-16)26-2)11-18-19(23)22(20(24)28-18)9-10-27-15-7-4-14(21)5-8-15/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJKQSVUCOEJLSDF-UHFFFAOYSA-N
XLogP3.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836
(5Z)-5-benzylidene-3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2318333
3-[5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 3896867
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058755
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131742
5-[(2,4-dimethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 53447609
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126061000
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126061434
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126063349
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 26895385
N-[4-[(Z)-[3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6529712

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 3588722) is 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JKQSVUCOEJLSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-25-16-6-3-13(17(12-16)26-2)11-18-19(23)22(20(24)28-18)9-10-27-15-7-4-14(21)5-8-15/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 403.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3588722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).