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

C23H22N4O3S — CID 10025925

IUPAC5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3S/c1-27(22-24-12-11-19(25-22)17-5-3-2-4-6-17)13-14-30-18-9-7-16(8-10-18)15-20-21(28)26-23(29)31-20/h2-12,20H,13-15H2,1H3,(H,26,28,29)
InChIKeyMJIJCXZORNHSKX-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.55
Rot. Bonds8

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

5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10025925) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10025925
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1
InChIInChI=1S/C23H22N4O3S/c1-27(22-24-12-11-19(25-22)17-5-3-2-4-6-17)13-14-30-18-9-7-16(8-10-18)15-20-21(28)26-23(29)31-20/h2-12,20H,13-15H2,1H3,(H,26,28,29)
InChIKeyMJIJCXZORNHSKX-UHFFFAOYSA-N
XLogP3.55
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione 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 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10025925) is 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1.
What is the InChIKey of 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MJIJCXZORNHSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-27(22-24-12-11-19(25-22)17-5-3-2-4-6-17)13-14-30-18-9-7-16(8-10-18)15-20-21(28)26-23(29)31-20/h2-12,20H,13-15H2,1H3,(H,26,28,29).
What are the key properties of 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[methyl-(4-phenylpyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10025925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).