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

C13H16N2O3S — CID 10356320

IUPAC5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCNCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)
InChIKeyBPSKNLFJDYBECE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.18
Rot. Bonds6

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

5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10356320) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10356320
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCNCCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)
InChIKeyBPSKNLFJDYBECE-UHFFFAOYSA-N
XLogP1.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10356320) is 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CNCCOc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BPSKNLFJDYBECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17).
What are the key properties of 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 280.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(methylamino)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10356320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).