[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate

C23H25NO6S — CID 88929157

IUPAC[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
SMILESCCC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C23H25NO6S/c1-3-21(25)30-14-17(16-5-4-6-19(12-16)28-2)13-29-18-9-7-15(8-10-18)11-20-22(26)24-23(27)31-20/h4-10,12,17,20H,3,11,13-14H2,1-2H3,(H,24,26,27)
InChIKeyVZGAFICGAIVUEP-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.71
Rot. Bonds10

About [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate (PubChem CID 88929157) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate.

Molecular Properties

Compound Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
PubChem CID88929157
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate
SMILESCCC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(OC)c1
InChIInChI=1S/C23H25NO6S/c1-3-21(25)30-14-17(16-5-4-6-19(12-16)28-2)13-29-18-9-7-15(8-10-18)11-20-22(26)24-23(27)31-20/h4-10,12,17,20H,3,11,13-14H2,1-2H3,(H,24,26,27)
InChIKeyVZGAFICGAIVUEP-UHFFFAOYSA-N
XLogP3.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate?
The IUPAC name of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate (CID 88929157) is [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate.
What is the SMILES notation for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate?
The canonical SMILES for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate is CCC(=O)OCC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(OC)c1.
What is the InChIKey of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate?
The InChIKey is VZGAFICGAIVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-3-21(25)30-14-17(16-5-4-6-19(12-16)28-2)13-29-18-9-7-15(8-10-18)11-20-22(26)24-23(27)31-20/h4-10,12,17,20H,3,11,13-14H2,1-2H3,(H,24,26,27).
What are the key properties of [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate?
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate has a molecular weight of 443.52 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-(3-methoxyphenyl)propyl] propanoate is sourced from PubChem (CID 88929157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).