5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C38H40N4O6S2 — CID 87207264

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/2C19H20N2O3S/c2*1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2*3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
InChIKeyOQAQSHRJZFWELU-UHFFFAOYSA-N
MW712.89 g/mol
LogP6.32
Rot. Bonds14

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 87207264) has the molecular formula C38H40N4O6S2 and a molecular weight of 712.89 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID87207264
Molecular FormulaC38H40N4O6S2
Molecular Weight712.89 g/mol
Exact Mass712.24
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIInChI=1S/2C19H20N2O3S/c2*1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2*3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
InChIKeyOQAQSHRJZFWELU-UHFFFAOYSA-N
XLogP6.32
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 87207264) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OQAQSHRJZFWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N2O3S/c2*1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h2*3-8,12,17H,2,9-11H2,1H3,(H,21,22,23).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 712.89 g/mol, XLogP of 6.32, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87207264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).