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

C38H41ClN4O6S2 — CID 87132457

IUPACbis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
InChIInChI=1S/2C19H20N2O3S.ClH/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);1H
InChIKeyYHTMEINNOLXZTL-UHFFFAOYSA-N
MW749.35 g/mol
LogP6.74
Rot. Bonds14

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

bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride (PubChem CID 87132457) has the molecular formula C38H41ClN4O6S2 and a molecular weight of 749.35 g/mol. Its IUPAC name is bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride.

Molecular Properties

Compound Namebis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride
PubChem CID87132457
Molecular FormulaC38H41ClN4O6S2
Molecular Weight749.35 g/mol
Exact Mass748.22
IUPAC Namebis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride
SMILESCCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
InChIInChI=1S/2C19H20N2O3S.ClH/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);1H
InChIKeyYHTMEINNOLXZTL-UHFFFAOYSA-N
XLogP6.74
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.35
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride 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 bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride?
The IUPAC name of bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride (CID 87132457) is bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride.
What is the SMILES notation for bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride?
The canonical SMILES for bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride is CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl.
What is the InChIKey of bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride?
The InChIKey is YHTMEINNOLXZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N2O3S.ClH/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);1H.
What are the key properties of bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride?
bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride has a molecular weight of 749.35 g/mol, XLogP of 6.74, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione);hydrochloride is sourced from PubChem (CID 87132457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).