5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H20N2O4S — CID 18998882

IUPAC5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C21H20N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,18H,9-13H2,(H,22,24,26)
InChIKeyXYZFNKVSPSKDID-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.66
Rot. Bonds6

About 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18998882) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID18998882
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1
InChIInChI=1S/C21H20N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,18H,9-13H2,(H,22,24,26)
InChIKeyXYZFNKVSPSKDID-UHFFFAOYSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.66
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 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18998882) is 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCN3CCc4ccccc4C3=O)cc2)S1.
What is the InChIKey of 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XYZFNKVSPSKDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19-18(28-21(26)22-19)13-14-5-7-16(8-6-14)27-12-11-23-10-9-15-3-1-2-4-17(15)20(23)25/h1-8,18H,9-13H2,(H,22,24,26).
What are the key properties of 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18998882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).