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

C16H18ClNO5S — CID 126260610

IUPAC(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1O
InChIInChI=1S/C16H18ClNO5S/c1-3-23-12-8-10(7-11(17)14(12)19)9-13-15(20)18(16(21)24-13)5-4-6-22-2/h7-9,19H,3-6H2,1-2H3/b13-9+
InChIKeyXEINCWMYFAPALR-UKTHLTGXSA-N
MW371.84 g/mol
LogP3.52
Rot. Bonds7

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

(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126260610) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126260610
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1O
InChIInChI=1S/C16H18ClNO5S/c1-3-23-12-8-10(7-11(17)14(12)19)9-13-15(20)18(16(21)24-13)5-4-6-22-2/h7-9,19H,3-6H2,1-2H3/b13-9+
InChIKeyXEINCWMYFAPALR-UKTHLTGXSA-N
XLogP3.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.52
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)-3-butyl-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126065596
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
(5E)-5-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126248329
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251110
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 2910981
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126218205
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244615
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
2-[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 5068425
methyl (2R)-2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210005
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-[(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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126260610) is (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1O.
What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XEINCWMYFAPALR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-3-23-12-8-10(7-11(17)14(12)19)9-13-15(20)18(16(21)24-13)5-4-6-22-2/h7-9,19H,3-6H2,1-2H3/b13-9+.
What are the key properties of (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 371.84 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126260610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).