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

C15H16IN3O5S — CID 168575510

IUPACethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C15H16IN3O5S/c1-3-23-13(21)7-24-14-10(16)4-9(5-11(14)22-2)6-17-19-15-18-12(20)8-25-15/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyQHXQGUWRDOZWLF-UHFFFAOYSA-N
MW477.28 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 168575510) has the molecular formula C15H16IN3O5S and a molecular weight of 477.28 g/mol. Its IUPAC name is ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID168575510
Molecular FormulaC15H16IN3O5S
Molecular Weight477.28 g/mol
Exact Mass476.99
IUPAC Nameethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(I)cc(C=NN=C2NC(=O)CS2)cc1OC
InChIInChI=1S/C15H16IN3O5S/c1-3-23-13(21)7-24-14-10(16)4-9(5-11(14)22-2)6-17-19-15-18-12(20)8-25-15/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKeyQHXQGUWRDOZWLF-UHFFFAOYSA-N
XLogP1.79
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-ethoxy-6-iodo-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575493
ethyl 2-[2-bromo-6-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate
CID 168575566
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-[(Z)-(3-ethoxy-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136663997
2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]ethyl acetate
CID 168576098
2-[(4-ethoxy-3,5-difluorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575997
2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576155
2-[(3,5-diethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575366
(2Z)-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135454338
2-[2-bromo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168575554
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168576322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate (CID 168575510) is ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(C=NN=C2NC(=O)CS2)cc1OC.
What is the InChIKey of ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is QHXQGUWRDOZWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O5S/c1-3-23-13(21)7-24-14-10(16)4-9(5-11(14)22-2)6-17-19-15-18-12(20)8-25-15/h4-6H,3,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 477.28 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-iodo-6-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168575510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).