2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H19NO8S — CID 4910214

IUPAC2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cccc(OCC)c2OCC(=O)O)C1=O
InChIInChI=1S/C18H19NO8S/c1-3-25-12-7-5-6-11(16(12)27-10-14(20)21)8-13-17(23)19(18(24)28-13)9-15(22)26-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyYGBICKXPVLPUNL-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.15
Rot. Bonds9

About 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 4910214) has the molecular formula C18H19NO8S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID4910214
Molecular FormulaC18H19NO8S
Molecular Weight409.42 g/mol
Exact Mass409.08
IUPAC Name2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)CN1C(=O)SC(=Cc2cccc(OCC)c2OCC(=O)O)C1=O
InChIInChI=1S/C18H19NO8S/c1-3-25-12-7-5-6-11(16(12)27-10-14(20)21)8-13-17(23)19(18(24)28-13)9-15(22)26-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,21)
InChIKeyYGBICKXPVLPUNL-UHFFFAOYSA-N
XLogP2.15
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 7323920
2-[2-ethoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126216286
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
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
ethyl 2-[(5E)-5-[[2-(3-anilino-3-oxopropoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6181417
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
2-[2-[[3-(2-butan-2-yloxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 71951839
tert-butyl 2-[(5E)-5-[[2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490555
ethyl 2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4279913
2-[2-ethoxy-6-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126206931
2-[2-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126224253
2-[2-[(E)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126206056

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 4910214) is 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)CN1C(=O)SC(=Cc2cccc(OCC)c2OCC(=O)O)C1=O.
What is the InChIKey of 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is YGBICKXPVLPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S/c1-3-25-12-7-5-6-11(16(12)27-10-14(20)21)8-13-17(23)19(18(24)28-13)9-15(22)26-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 409.42 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4910214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).