2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

C17H16NO8S- — CID 7323920

IUPAC2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)[O-])C1=O
InChIInChI=1S/C17H17NO8S/c1-3-25-14(21)8-18-16(22)12(27-17(18)23)7-10-5-4-6-11(24-2)15(10)26-9-13(19)20/h4-7H,3,8-9H2,1-2H3,(H,19,20)/p-1/b12-7+
InChIKeyZAEOSZCIYNYZKG-KPKJPENVSA-M
MW394.38 g/mol
LogP0.42
Rot. Bonds8

About 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate

2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (PubChem CID 7323920) has the molecular formula C17H16NO8S- and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
PubChem CID7323920
Molecular FormulaC17H16NO8S-
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)[O-])C1=O
InChIInChI=1S/C17H17NO8S/c1-3-25-14(21)8-18-16(22)12(27-17(18)23)7-10-5-4-6-11(24-2)15(10)26-9-13(19)20/h4-7H,3,8-9H2,1-2H3,(H,19,20)/p-1/b12-7+
InChIKeyZAEOSZCIYNYZKG-KPKJPENVSA-M
XLogP0.42
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 4910214
ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6181417
2-[(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126160564
2-[2-[(E)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 124643082
2-[2-ethoxy-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 7341603
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126049517
2-[2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 22775929
ethyl 2-[(5Z)-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266769
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454
2-[(5Z)-5-[(3-methoxy-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 9153006
butyl 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126344959

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate (CID 7323920) is 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)[O-])C1=O.
What is the InChIKey of 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
The InChIKey is ZAEOSZCIYNYZKG-KPKJPENVSA-M. The full InChI is InChI=1S/C17H17NO8S/c1-3-25-14(21)8-18-16(22)12(27-17(18)23)7-10-5-4-6-11(24-2)15(10)26-9-13(19)20/h4-7H,3,8-9H2,1-2H3,(H,19,20)/p-1/b12-7+.
What are the key properties of 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate?
2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate has a molecular weight of 394.38 g/mol, XLogP of 0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 7323920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).