2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C15H14NO6S- — CID 2023045

IUPAC2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1ccc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1OC
InChIInChI=1S/C15H15NO6S/c1-3-22-10-5-4-9(6-11(10)21-2)7-12-14(19)16(8-13(17)18)15(20)23-12/h4-7H,3,8H2,1-2H3,(H,17,18)/p-1/b12-7-
InChIKeySUNOIMRGPBGQSN-GHXNOFRVSA-M
MW336.35 g/mol
LogP0.88
Rot. Bonds6

About 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2023045) has the molecular formula C15H14NO6S- and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2023045
Molecular FormulaC15H14NO6S-
Molecular Weight336.35 g/mol
Exact Mass336.05
IUPAC Name2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOc1ccc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1OC
InChIInChI=1S/C15H15NO6S/c1-3-22-10-5-4-9(6-11(10)21-2)7-12-14(19)16(8-13(17)18)15(20)23-12/h4-7H,3,8H2,1-2H3,(H,17,18)/p-1/b12-7-
InChIKeySUNOIMRGPBGQSN-GHXNOFRVSA-M
XLogP0.88
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973586
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1254954
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3600007
2-[(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2173938
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 96867168
ethyl 2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401619
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163876
ethyl 2-[(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2261442

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2023045) is 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1ccc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)cc1OC.
What is the InChIKey of 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is SUNOIMRGPBGQSN-GHXNOFRVSA-M. The full InChI is InChI=1S/C15H15NO6S/c1-3-22-10-5-4-9(6-11(10)21-2)7-12-14(19)16(8-13(17)18)15(20)23-12/h4-7H,3,8H2,1-2H3,(H,17,18)/p-1/b12-7-.
What are the key properties of 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 336.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2023045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).