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

C19H21ClN2O3S — CID 87207380

IUPAC(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCCc1cccnc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1.Cl
InChIInChI=1S/C19H20N2O3S.ClH/c1-2-14-4-3-10-20-16(14)9-11-24-15-7-5-13(6-8-15)12-17-18(22)21-19(23)25-17;/h3-8,10,17H,2,9,11-12H2,1H3,(H,21,22,23);1H/t17-;/m1./s1
InChIKeyBOHRTMQXCLLBAQ-UNTBIKODSA-N
MW392.91 g/mol
LogP3.58
Rot. Bonds7

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

(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 87207380) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID87207380
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCCc1cccnc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1.Cl
InChIInChI=1S/C19H20N2O3S.ClH/c1-2-14-4-3-10-20-16(14)9-11-24-15-7-5-13(6-8-15)12-17-18(22)21-19(23)25-17;/h3-8,10,17H,2,9,11-12H2,1H3,(H,21,22,23);1H/t17-;/m1./s1
InChIKeyBOHRTMQXCLLBAQ-UNTBIKODSA-N
XLogP3.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 87207380) is (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is CCc1cccnc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1.Cl.
What is the InChIKey of (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is BOHRTMQXCLLBAQ-UNTBIKODSA-N. The full InChI is InChI=1S/C19H20N2O3S.ClH/c1-2-14-4-3-10-20-16(14)9-11-24-15-7-5-13(6-8-15)12-17-18(22)21-19(23)25-17;/h3-8,10,17H,2,9,11-12H2,1H3,(H,21,22,23);1H/t17-;/m1./s1.
What are the key properties of (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
(5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 392.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[4-[2-(3-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 87207380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).