ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate

C22H22N2O6S — CID 87545226

IUPACethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2CC3=C(C=CC(=C=NSC)C3)C2=O)c(O)c1
InChIInChI=1S/C22H22N2O6S/c1-3-29-21(27)13-30-16-5-7-18(19(25)9-16)20(26)12-24-11-15-8-14(10-23-31-2)4-6-17(15)22(24)28/h4-7,9,25H,3,8,11-13H2,1-2H3
InChIKeyCXPWZYUKYKRZFO-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.49
Rot. Bonds8

About ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 87545226) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate
PubChem CID87545226
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Nameethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2CC3=C(C=CC(=C=NSC)C3)C2=O)c(O)c1
InChIInChI=1S/C22H22N2O6S/c1-3-29-21(27)13-30-16-5-7-18(19(25)9-16)20(26)12-24-11-15-8-14(10-23-31-2)4-6-17(15)22(24)28/h4-7,9,25H,3,8,11-13H2,1-2H3
InChIKeyCXPWZYUKYKRZFO-UHFFFAOYSA-N
XLogP2.49
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-[6-[(acetylhydrazinylidene)methyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-hydroxyphenoxy]acetate
CID 67246259
ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11385518
ethyl 2-[4-hydroxy-3-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 68713302
ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate
CID 87891076
ethyl 2-[4-[2-(6-carbamothioyl-3-oxo-1H-isoindol-2-yl)acetyl]-3-methoxyphenoxy]acetate
CID 87323534
ethyl 2-[3-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67247207
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
CID 87323107
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 2-[2-ethylsulfanyl-3-hydroxy-4-[2-[6-(C-methylsulfanylcarbonimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 67246009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate (CID 87545226) is ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2CC3=C(C=CC(=C=NSC)C3)C2=O)c(O)c1.
What is the InChIKey of ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate?
The InChIKey is CXPWZYUKYKRZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-3-29-21(27)13-30-16-5-7-18(19(25)9-16)20(26)12-24-11-15-8-14(10-23-31-2)4-6-17(15)22(24)28/h4-7,9,25H,3,8,11-13H2,1-2H3.
What are the key properties of ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate?
ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 442.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-4-[2-[6-(methylsulfanyliminomethylidene)-3-oxo-1,7-dihydroisoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 87545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).