1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate

C26H24N2O5S — CID 19391007

IUPAC1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-17(33-24(29)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-25(30)34-26(31)28-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,31)
InChIKeyQDIKWSWRPBSNJE-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.52
Rot. Bonds9

About 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate

1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate (PubChem CID 19391007) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate.

Molecular Properties

Compound Name1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
PubChem CID19391007
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1
InChIInChI=1S/C26H24N2O5S/c1-17(33-24(29)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-25(30)34-26(31)28-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,31)
InChIKeyQDIKWSWRPBSNJE-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The IUPAC name of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate (CID 19391007) is 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate.
What is the SMILES notation for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The canonical SMILES for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate is CC(OC(=O)c1ccccc1)c1ccc(CCOc2ccc(CC3NC(=O)SC3=O)cc2)nc1.
What is the InChIKey of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
The InChIKey is QDIKWSWRPBSNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17(33-24(29)19-5-3-2-4-6-19)20-9-10-21(27-16-20)13-14-32-22-11-7-18(8-12-22)15-23-25(30)34-26(31)28-23/h2-12,16-17,23H,13-15H2,1H3,(H,28,31).
What are the key properties of 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate?
1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate is sourced from PubChem (CID 19391007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).