5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C27H22N2O2S — CID 156809411

IUPAC5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cc(-c3ccccc3)c3cc(CCc4ccccc4)ccc3n2)S1
InChIInChI=1S/C27H22N2O2S/c30-26-25(32-27(31)29-26)17-21-16-22(20-9-5-2-6-10-20)23-15-19(13-14-24(23)28-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,25H,11-12,17H2,(H,29,30,31)
InChIKeyICGAHWMWTUMFCC-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.58
Rot. Bonds6

About 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 156809411) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID156809411
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2cc(-c3ccccc3)c3cc(CCc4ccccc4)ccc3n2)S1
InChIInChI=1S/C27H22N2O2S/c30-26-25(32-27(31)29-26)17-21-16-22(20-9-5-2-6-10-20)23-15-19(13-14-24(23)28-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,25H,11-12,17H2,(H,29,30,31)
InChIKeyICGAHWMWTUMFCC-UHFFFAOYSA-N
XLogP5.58
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]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-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 156809411) is 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2cc(-c3ccccc3)c3cc(CCc4ccccc4)ccc3n2)S1.
What is the InChIKey of 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is ICGAHWMWTUMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c30-26-25(32-27(31)29-26)17-21-16-22(20-9-5-2-6-10-20)23-15-19(13-14-24(23)28-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,25H,11-12,17H2,(H,29,30,31).
What are the key properties of 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-phenyl-6-(2-phenylethyl)quinolin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 156809411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).