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

C26H23NO7S — CID 130308005

IUPAC[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
SMILESO=C1NC(=O)C(Cc2ccc(OCC(OCOC(=O)c3ccccc3)c3cccc(O)c3)cc2)S1
InChIInChI=1S/C26H23NO7S/c28-20-8-4-7-19(14-20)22(33-16-34-25(30)18-5-2-1-3-6-18)15-32-21-11-9-17(10-12-21)13-23-24(29)27-26(31)35-23/h1-12,14,22-23,28H,13,15-16H2,(H,27,29,31)
InChIKeyVQUOUNGSWLATTA-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.24
Rot. Bonds10

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

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate (PubChem CID 130308005) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate.

Molecular Properties

Compound Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
PubChem CID130308005
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
SMILESO=C1NC(=O)C(Cc2ccc(OCC(OCOC(=O)c3ccccc3)c3cccc(O)c3)cc2)S1
InChIInChI=1S/C26H23NO7S/c28-20-8-4-7-19(14-20)22(33-16-34-25(30)18-5-2-1-3-6-18)15-32-21-11-9-17(10-12-21)13-23-24(29)27-26(31)35-23/h1-12,14,22-23,28H,13,15-16H2,(H,27,29,31)
InChIKeyVQUOUNGSWLATTA-UHFFFAOYSA-N
XLogP4.24
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate?
The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate (CID 130308005) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate.
What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate?
The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate is O=C1NC(=O)C(Cc2ccc(OCC(OCOC(=O)c3ccccc3)c3cccc(O)c3)cc2)S1.
What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate?
The InChIKey is VQUOUNGSWLATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7S/c28-20-8-4-7-19(14-20)22(33-16-34-25(30)18-5-2-1-3-6-18)15-32-21-11-9-17(10-12-21)13-23-24(29)27-26(31)35-23/h1-12,14,22-23,28H,13,15-16H2,(H,27,29,31).
What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate?
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate has a molecular weight of 493.54 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-hydroxyphenyl)ethoxy]methyl benzoate is sourced from PubChem (CID 130308005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).