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

C25H22N2O5S — CID 23325397

IUPAC[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate
SMILESCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C25H22N2O5S/c1-16-7-12-20(26-14-16)22(32-23(28)18-5-3-2-4-6-18)15-31-19-10-8-17(9-11-19)13-21-24(29)33-25(30)27-21/h2-12,14,21-22H,13,15H2,1H3,(H,27,30)
InChIKeyDUCCTHWKFYRYDV-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.26
Rot. Bonds8

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

[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate (PubChem CID 23325397) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate.

Molecular Properties

Compound Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate
PubChem CID23325397
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate
SMILESCc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C25H22N2O5S/c1-16-7-12-20(26-14-16)22(32-23(28)18-5-3-2-4-6-18)15-31-19-10-8-17(9-11-19)13-21-24(29)33-25(30)27-21/h2-12,14,21-22H,13,15H2,1H3,(H,27,30)
InChIKeyDUCCTHWKFYRYDV-UHFFFAOYSA-N
XLogP4.26
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.26
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 [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate?
The IUPAC name of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate (CID 23325397) is [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate.
What is the SMILES notation for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate?
The canonical SMILES for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate is Cc1ccc(C(COc2ccc(CC3NC(=O)SC3=O)cc2)OC(=O)c2ccccc2)nc1.
What is the InChIKey of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate?
The InChIKey is DUCCTHWKFYRYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-16-7-12-20(26-14-16)22(32-23(28)18-5-3-2-4-6-18)15-31-19-10-8-17(9-11-19)13-21-24(29)33-25(30)27-21/h2-12,14,21-22H,13,15H2,1H3,(H,27,30).
What are the key properties of [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate?
[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate is sourced from PubChem (CID 23325397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).