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

C26H24N2O5S — CID 23325411

IUPAC[3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate
SMILESCc1cccnc1C(COC(=O)c1ccccc1)COc1ccc(CC2NC(=O)SC2=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-17-6-5-13-27-23(17)20(16-33-24(29)19-7-3-2-4-8-19)15-32-21-11-9-18(10-12-21)14-22-25(30)34-26(31)28-22/h2-13,20,22H,14-16H2,1H3,(H,28,31)
InChIKeyBBDVXRZQVZOFHB-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.30
Rot. Bonds9

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

[3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate (PubChem CID 23325411) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate.

Molecular Properties

Compound Name[3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate
PubChem CID23325411
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate
SMILESCc1cccnc1C(COC(=O)c1ccccc1)COc1ccc(CC2NC(=O)SC2=O)cc1
InChIInChI=1S/C26H24N2O5S/c1-17-6-5-13-27-23(17)20(16-33-24(29)19-7-3-2-4-8-19)15-32-21-11-9-18(10-12-21)14-22-25(30)34-26(31)28-22/h2-13,20,22H,14-16H2,1H3,(H,28,31)
InChIKeyBBDVXRZQVZOFHB-UHFFFAOYSA-N
XLogP4.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate?
The IUPAC name of [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate (CID 23325411) is [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate.
What is the SMILES notation for [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate?
The canonical SMILES for [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate is Cc1cccnc1C(COC(=O)c1ccccc1)COc1ccc(CC2NC(=O)SC2=O)cc1.
What is the InChIKey of [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate?
The InChIKey is BBDVXRZQVZOFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17-6-5-13-27-23(17)20(16-33-24(29)19-7-3-2-4-8-19)15-32-21-11-9-18(10-12-21)14-22-25(30)34-26(31)28-22/h2-13,20,22H,14-16H2,1H3,(H,28,31).
What are the key properties of [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate?
[3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-2-(3-methyl-2-pyridinyl)propyl] benzoate is sourced from PubChem (CID 23325411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).