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

C21H22N2O4S — CID 58579208

IUPAC3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(C(C)=O)C3=O)cc2)nc1
InChIInChI=1S/C21H22N2O4S/c1-3-15-4-7-17(22-13-15)10-11-27-18-8-5-16(6-9-18)12-19-20(25)23(14(2)24)21(26)28-19/h4-9,13,19H,3,10-12H2,1-2H3
InChIKeyAYMFYMFPTJCAQK-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.42
Rot. Bonds7

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

3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58579208) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58579208
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)N(C(C)=O)C3=O)cc2)nc1
InChIInChI=1S/C21H22N2O4S/c1-3-15-4-7-17(22-13-15)10-11-27-18-8-5-16(6-9-18)12-19-20(25)23(14(2)24)21(26)28-19/h4-9,13,19H,3,10-12H2,1-2H3
InChIKeyAYMFYMFPTJCAQK-UHFFFAOYSA-N
XLogP3.42
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 58579208) is 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1ccc(CCOc2ccc(CC3SC(=O)N(C(C)=O)C3=O)cc2)nc1.
What is the InChIKey of 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AYMFYMFPTJCAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-15-4-7-17(22-13-15)10-11-27-18-8-5-16(6-9-18)12-19-20(25)23(14(2)24)21(26)28-19/h4-9,13,19H,3,10-12H2,1-2H3.
What are the key properties of 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 398.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58579208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).