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

C20H16ClNO5S — CID 2910981

IUPAC5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClNO5S/c1-2-27-16-9-12(8-14(21)18(16)24)10-17-19(25)22(20(26)28-17)11-15(23)13-6-4-3-5-7-13/h3-10,24H,2,11H2,1H3
InChIKeyYCEUPVCATASZLM-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.36
Rot. Bonds6

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

5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (PubChem CID 2910981) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
PubChem CID2910981
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClNO5S/c1-2-27-16-9-12(8-14(21)18(16)24)10-17-19(25)22(20(26)28-17)11-15(23)13-6-4-3-5-7-13/h3-10,24H,2,11H2,1H3
InChIKeyYCEUPVCATASZLM-UHFFFAOYSA-N
XLogP4.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
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

2-[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 5068425
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233370
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126065596
(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347185
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126231665
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 1334389
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345889
2-[(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 7318692
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126358856
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124662921
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126275273
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260610

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione (CID 2910981) is 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1O.
What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
The InChIKey is YCEUPVCATASZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-2-27-16-9-12(8-14(21)18(16)24)10-17-19(25)22(20(26)28-17)11-15(23)13-6-4-3-5-7-13/h3-10,24H,2,11H2,1H3.
What are the key properties of 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione?
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione has a molecular weight of 417.87 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2910981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).