[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate

C26H31NO6S — CID 46911354

IUPAC[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
SMILESCCCCCC(=O)OCOC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H31NO6S/c1-3-4-5-6-24(28)33-17-32-22(20-11-7-18(2)8-12-20)16-31-21-13-9-19(10-14-21)15-23-25(29)27-26(30)34-23/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,29,30)
InChIKeyXJQXXHTXPFJBDI-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.11
Rot. Bonds13

About [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate (PubChem CID 46911354) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate.

Molecular Properties

Compound Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
PubChem CID46911354
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
SMILESCCCCCC(=O)OCOC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H31NO6S/c1-3-4-5-6-24(28)33-17-32-22(20-11-7-18(2)8-12-20)16-31-21-13-9-19(10-14-21)15-23-25(29)27-26(30)34-23/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,29,30)
InChIKeyXJQXXHTXPFJBDI-UHFFFAOYSA-N
XLogP5.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate with MolForge

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Related Compounds

[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;hydrochloride
CID 53353928
5-[[4-[2-[(2-hydroxy-5-propan-2-yl-1,3-dioxol-4-yl)methoxy]-2-(4-methylphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308105
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
CID 130308005
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
CID 53354029
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230
5-[[4-[3-(4-methylphenyl)sulfonylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139691957
5-[[4-[1-[tert-butyl(dimethyl)silyl]oxy-2-phenoxyethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459973
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308111
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139702308

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate?
The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate (CID 46911354) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate.
What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate?
The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate is CCCCCC(=O)OCOC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate?
The InChIKey is XJQXXHTXPFJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-3-4-5-6-24(28)33-17-32-22(20-11-7-18(2)8-12-20)16-31-21-13-9-19(10-14-21)15-23-25(29)27-26(30)34-23/h7-14,22-23H,3-6,15-17H2,1-2H3,(H,27,29,30).
What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate?
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate has a molecular weight of 485.60 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate is sourced from PubChem (CID 46911354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).