ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate

C23H22N2O4S — CID 139227439

IUPACethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccccc3)cc2c1=O
InChIInChI=1S/C23H22N2O4S/c1-3-24-13-18(23(28)29-4-2)21(27)17-12-16(10-11-19(17)24)25-20(26)14-30-22(25)15-8-6-5-7-9-15/h5-13,22H,3-4,14H2,1-2H3
InChIKeyFEPPFNGCKKTBDO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.98
Rot. Bonds5

About ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate

ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate (PubChem CID 139227439) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate
PubChem CID139227439
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Nameethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccccc3)cc2c1=O
InChIInChI=1S/C23H22N2O4S/c1-3-24-13-18(23(28)29-4-2)21(27)17-12-16(10-11-19(17)24)25-20(26)14-30-22(25)15-8-6-5-7-9-15/h5-13,22H,3-4,14H2,1-2H3
InChIKeyFEPPFNGCKKTBDO-UHFFFAOYSA-N
XLogP3.98
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate (CID 139227439) is ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccccc3)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate?
The InChIKey is FEPPFNGCKKTBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-3-24-13-18(23(28)29-4-2)21(27)17-12-16(10-11-19(17)24)25-20(26)14-30-22(25)15-8-6-5-7-9-15/h5-13,22H,3-4,14H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate?
ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate is sourced from PubChem (CID 139227439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).