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

C21H17ClN2O3S — CID 143665424

IUPAC5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cc(Oc2ccnc3c(Cl)cccc23)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C21H17ClN2O3S/c1-2-12-10-14(7-6-13(12)11-18-20(25)24-21(26)28-18)27-17-8-9-23-19-15(17)4-3-5-16(19)22/h3-10,18H,2,11H2,1H3,(H,24,25,26)
InChIKeyQDBZQQWJLQYFIV-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.14
Rot. Bonds5

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

5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 143665424) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID143665424
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCCc1cc(Oc2ccnc3c(Cl)cccc23)ccc1CC1SC(=O)NC1=O
InChIInChI=1S/C21H17ClN2O3S/c1-2-12-10-14(7-6-13(12)11-18-20(25)24-21(26)28-18)27-17-8-9-23-19-15(17)4-3-5-16(19)22/h3-10,18H,2,11H2,1H3,(H,24,25,26)
InChIKeyQDBZQQWJLQYFIV-UHFFFAOYSA-N
XLogP5.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.14
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-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 143665424) is 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is CCc1cc(Oc2ccnc3c(Cl)cccc23)ccc1CC1SC(=O)NC1=O.
What is the InChIKey of 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QDBZQQWJLQYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-12-10-14(7-6-13(12)11-18-20(25)24-21(26)28-18)27-17-8-9-23-19-15(17)4-3-5-16(19)22/h3-10,18H,2,11H2,1H3,(H,24,25,26).
What are the key properties of 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.90 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(8-chloroquinolin-4-yl)oxy-2-ethylphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143665424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).