ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C17H17NO5S — CID 2180071

IUPACethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H17NO5S/c1-3-23-15(19)11-18-16(20)14(24-17(18)21)6-4-5-12-7-9-13(22-2)10-8-12/h4-10H,3,11H2,1-2H3/b5-4+,14-6+
InChIKeyJIYZBFFGIWXTCW-GQLYJEGOSA-N
MW347.39 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2180071) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2180071
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Nameethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O
InChIInChI=1S/C17H17NO5S/c1-3-23-15(19)11-18-16(20)14(24-17(18)21)6-4-5-12-7-9-13(22-2)10-8-12/h4-10H,3,11H2,1-2H3/b5-4+,14-6+
InChIKeyJIYZBFFGIWXTCW-GQLYJEGOSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.85
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

ethyl (2S)-2-[5-[3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209741
ethyl (2R)-2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6874132
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162
(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126143642
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
(5Z)-3-ethyl-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6391422
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
ethyl 2-[5-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209989
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 10831218
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2180071) is ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/C=C/c2ccc(OC)cc2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JIYZBFFGIWXTCW-GQLYJEGOSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-23-15(19)11-18-16(20)14(24-17(18)21)6-4-5-12-7-9-13(22-2)10-8-12/h4-10H,3,11H2,1-2H3/b5-4+,14-6+.
What are the key properties of ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 347.39 g/mol, XLogP of 2.85, 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-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2180071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).