methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate

C15H16BrN3O5S — CID 168575416

IUPACmethyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C15H16BrN3O5S/c1-3-23-11-4-9(6-17-19-15-18-13(20)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyCVORWCOSTBKTCW-UHFFFAOYSA-N
MW430.28 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168575416) has the molecular formula C15H16BrN3O5S and a molecular weight of 430.28 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168575416
Molecular FormulaC15H16BrN3O5S
Molecular Weight430.28 g/mol
Exact Mass429.00
IUPAC Namemethyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C15H16BrN3O5S/c1-3-23-11-4-9(6-17-19-15-18-13(20)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyCVORWCOSTBKTCW-UHFFFAOYSA-N
XLogP1.95
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 51.95
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 methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[5-chloro-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575436
methyl 2-[5-bromo-2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]propanoate
CID 168575415
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575566
2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575546
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576099
2-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 168575402
2-[(3,5-diethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575366
ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575510
2-[(2,4-dihydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576197
2-[(2-chloro-5-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576097
2-[(5-fluoro-2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (CID 168575416) is methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(C=NN=C2NC(=O)CS2)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is CVORWCOSTBKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O5S/c1-3-23-11-4-9(6-17-19-15-18-13(20)8-25-15)10(16)5-12(11)24-7-14(21)22-2/h4-6H,3,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 430.28 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168575416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).