ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate

C24H21N3O4S — CID 139227437

IUPACethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccc(C#N)cc3)cc2c1=O
InChIInChI=1S/C24H21N3O4S/c1-3-26-13-19(24(30)31-4-2)22(29)18-11-17(9-10-20(18)26)27-21(28)14-32-23(27)16-7-5-15(12-25)6-8-16/h5-11,13,23H,3-4,14H2,1-2H3
InChIKeyFPNMVFBOHRJDLG-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.85
Rot. Bonds5

About ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate

ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 139227437) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID139227437
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Nameethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccc(C#N)cc3)cc2c1=O
InChIInChI=1S/C24H21N3O4S/c1-3-26-13-19(24(30)31-4-2)22(29)18-11-17(9-10-20(18)26)27-21(28)14-32-23(27)16-7-5-15(12-25)6-8-16/h5-11,13,23H,3-4,14H2,1-2H3
InChIKeyFPNMVFBOHRJDLG-UHFFFAOYSA-N
XLogP3.85
TPSA92.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (CID 139227437) is ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3ccc(C#N)cc3)cc2c1=O.
What is the InChIKey of ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is FPNMVFBOHRJDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-26-13-19(24(30)31-4-2)22(29)18-11-17(9-10-20(18)26)27-21(28)14-32-23(27)16-7-5-15(12-25)6-8-16/h5-11,13,23H,3-4,14H2,1-2H3.
What are the key properties of ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139227437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).