5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H22N2O3S — CID 143665418

IUPAC5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cc(Oc2ccnc3c(C)cc(C)cc23)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C23H22N2O3S/c1-4-15-11-17(6-5-16(15)12-20-22(26)25-23(27)29-20)28-19-7-8-24-21-14(3)9-13(2)10-18(19)21/h5-11,20H,4,12H2,1-3H3,(H,25,26,27)
InChIKeyLTVVKICFURLNDY-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.10
Rot. Bonds5

About 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 143665418) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID143665418
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cc(Oc2ccnc3c(C)cc(C)cc23)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C23H22N2O3S/c1-4-15-11-17(6-5-16(15)12-20-22(26)25-23(27)29-20)28-19-7-8-24-21-14(3)9-13(2)10-18(19)21/h5-11,20H,4,12H2,1-3H3,(H,25,26,27)
InChIKeyLTVVKICFURLNDY-UHFFFAOYSA-N
XLogP5.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.10
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-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 143665418) is 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1cc(Oc2ccnc3c(C)cc(C)cc23)ccc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LTVVKICFURLNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-15-11-17(6-5-16(15)12-20-22(26)25-23(27)29-20)28-19-7-8-24-21-14(3)9-13(2)10-18(19)21/h5-11,20H,4,12H2,1-3H3,(H,25,26,27).
What are the key properties of 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6,8-dimethylquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143665418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).