ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C22H21BrN2O4S — CID 135399344

IUPACethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br
InChIInChI=1S/C22H21BrN2O4S/c1-3-14-5-8-16(9-6-14)24-22-25-21(27)19(30-22)12-15-7-10-18(17(23)11-15)29-13-20(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25,27)
InChIKeyJVGDZBXTRHEWIC-UHFFFAOYSA-N
MW489.39 g/mol
LogP4.84
Rot. Bonds7

About ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 135399344) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID135399344
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Nameethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br
InChIInChI=1S/C22H21BrN2O4S/c1-3-14-5-8-16(9-6-14)24-22-25-21(27)19(30-22)12-15-7-10-18(17(23)11-15)29-13-20(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25,27)
InChIKeyJVGDZBXTRHEWIC-UHFFFAOYSA-N
XLogP4.84
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
ethyl 2-[2-bromo-4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137021293
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535
2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135838777
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137140598
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
ethyl 2-[4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 137024933
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051182
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137139183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 135399344) is ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=C2S/C(=N\c3ccc(CC)cc3)NC2=O)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is JVGDZBXTRHEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-3-14-5-8-16(9-6-14)24-22-25-21(27)19(30-22)12-15-7-10-18(17(23)11-15)29-13-20(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 489.39 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135399344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).