ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate

C18H14N2O7S2 — CID 141245666

IUPACethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(/C=C1\SC(=O)NC1=O)=C1\SC(=O)NC1=O
InChIInChI=1S/C18H14N2O7S2/c1-2-26-13(21)8-27-11-6-4-3-5-9(11)10(14-16(23)20-18(25)29-14)7-12-15(22)19-17(24)28-12/h3-7H,2,8H2,1H3,(H,19,22,24)(H,20,23,25)/b12-7-,14-10-
InChIKeyHNURKMVIFZXUPL-TYUKFMBJSA-N
MW434.45 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate

ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate (PubChem CID 141245666) has the molecular formula C18H14N2O7S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate
PubChem CID141245666
Molecular FormulaC18H14N2O7S2
Molecular Weight434.45 g/mol
Exact Mass434.02
IUPAC Nameethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C(/C=C1\SC(=O)NC1=O)=C1\SC(=O)NC1=O
InChIInChI=1S/C18H14N2O7S2/c1-2-26-13(21)8-27-11-6-4-3-5-9(11)10(14-16(23)20-18(25)29-14)7-12-15(22)19-17(24)28-12/h3-7H,2,8H2,1H3,(H,19,22,24)(H,20,23,25)/b12-7-,14-10-
InChIKeyHNURKMVIFZXUPL-TYUKFMBJSA-N
XLogP2.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
CID 126105519
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CID 1302464
CID 88907825
CID 88907825
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
CID 90857354
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
ethyl 2-[2-chloro-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 1232252
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
ethyl 2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 16634091
(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(2-methoxyphenyl)acetamide
CID 6199592
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate (CID 141245666) is ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate is CCOC(=O)COc1ccccc1C(/C=C1\SC(=O)NC1=O)=C1\SC(=O)NC1=O.
What is the InChIKey of ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate?
The InChIKey is HNURKMVIFZXUPL-TYUKFMBJSA-N. The full InChI is InChI=1S/C18H14N2O7S2/c1-2-26-13(21)8-27-11-6-4-3-5-9(11)10(14-16(23)20-18(25)29-14)7-12-15(22)19-17(24)28-12/h3-7H,2,8H2,1H3,(H,19,22,24)(H,20,23,25)/b12-7-,14-10-.
What are the key properties of ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate?
ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate has a molecular weight of 434.45 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1Z,2Z)-1,2-bis(2,4-dioxo-1,3-thiazolidin-5-ylidene)ethyl]phenoxy]acetate is sourced from PubChem (CID 141245666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).