ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate

C16H18BrN3O5S — CID 168575566

IUPACethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OCC
InChIInChI=1S/C16H18BrN3O5S/c1-3-23-12-6-10(7-18-20-16-19-13(21)9-26-16)5-11(17)15(12)25-8-14(22)24-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyWIKMTAHOYSHJCG-UHFFFAOYSA-N
MW444.31 g/mol
LogP2.34
Rot. Bonds8

About ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168575566) has the molecular formula C16H18BrN3O5S and a molecular weight of 444.31 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168575566
Molecular FormulaC16H18BrN3O5S
Molecular Weight444.31 g/mol
Exact Mass443.02
IUPAC Nameethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OCC
InChIInChI=1S/C16H18BrN3O5S/c1-3-23-12-6-10(7-18-20-16-19-13(21)9-26-16)5-11(17)15(12)25-8-14(22)24-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyWIKMTAHOYSHJCG-UHFFFAOYSA-N
XLogP2.34
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575510
2-[2-ethoxy-6-iodo-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575493
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575561
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168575554
methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575416
2-[2,6-dimethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168576111
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135399232
2-[(4-ethoxy-3,5-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575997
2-[(3,5-diethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575366
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
(2E)-2-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135699741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (CID 168575566) is ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NN=C2NC(=O)CS2)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is WIKMTAHOYSHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O5S/c1-3-23-12-6-10(7-18-20-16-19-13(21)9-26-16)5-11(17)15(12)25-8-14(22)24-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 444.31 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168575566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).