ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C17H14INO5S — CID 126051244

IUPACethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I
InChIInChI=1S/C17H14INO5S/c1-3-7-24-13-6-5-11(8-12(13)18)9-14-16(21)19(17(22)25-14)10-15(20)23-4-2/h1,5-6,8-9H,4,7,10H2,2H3/b14-9+
InChIKeyDLNFDDFJOZYPQW-NTEUORMPSA-N
MW471.27 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126051244) has the molecular formula C17H14INO5S and a molecular weight of 471.27 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126051244
Molecular FormulaC17H14INO5S
Molecular Weight471.27 g/mol
Exact Mass470.96
IUPAC Nameethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I
InChIInChI=1S/C17H14INO5S/c1-3-7-24-13-6-5-11(8-12(13)18)9-14-16(21)19(17(22)25-14)10-15(20)23-4-2/h1,5-6,8-9H,4,7,10H2,2H3/b14-9+
InChIKeyDLNFDDFJOZYPQW-NTEUORMPSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214146
ethyl 2-[(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050941
ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050833
ethyl 2-[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 126391423
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
ethyl 2-[2-iodo-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126135192
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4169878
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126051244) is ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I.
What is the InChIKey of ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DLNFDDFJOZYPQW-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14INO5S/c1-3-7-24-13-6-5-11(8-12(13)18)9-14-16(21)19(17(22)25-14)10-15(20)23-4-2/h1,5-6,8-9H,4,7,10H2,2H3/b14-9+.
What are the key properties of ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 471.27 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).