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

C23H21BrN2O4S — CID 139227438

IUPACethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc(Br)c3)cc2c1=O
InChIInChI=1S/C23H21BrN2O4S/c1-3-25-12-18(23(29)30-4-2)21(28)17-11-16(8-9-19(17)25)26-20(27)13-31-22(26)14-6-5-7-15(24)10-14/h5-12,22H,3-4,13H2,1-2H3
InChIKeyFXALMVIPNOJXRK-UHFFFAOYSA-N
MW501.40 g/mol
LogP4.74
Rot. Bonds5

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

ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 139227438) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
PubChem CID139227438
Molecular FormulaC23H21BrN2O4S
Molecular Weight501.40 g/mol
Exact Mass500.04
IUPAC Nameethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc(Br)c3)cc2c1=O
InChIInChI=1S/C23H21BrN2O4S/c1-3-25-12-18(23(29)30-4-2)21(28)17-11-16(8-9-19(17)25)26-20(27)13-31-22(26)14-6-5-7-15(24)10-14/h5-12,22H,3-4,13H2,1-2H3
InChIKeyFXALMVIPNOJXRK-UHFFFAOYSA-N
XLogP4.74
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
CID 139227433
Ethyl 1-ethyl-4-oxo-7-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate
CID 139227435
Ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate
CID 139227436
Ethyl 6-[2-(4-cyanophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate
CID 139227437
Ethyl 1-ethyl-4-oxo-6-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)quinoline-3-carboxylate
CID 139227439
Ethyl 1-benzyl-6-bromo-4-oxoquinoline-3-carboxylate
CID 94674272
Ethyl 6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 144975033

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate (CID 139227438) is ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc(Br)c3)cc2c1=O.
What is the InChIKey of ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
The InChIKey is FXALMVIPNOJXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-3-25-12-18(23(29)30-4-2)21(28)17-11-16(8-9-19(17)25)26-20(27)13-31-22(26)14-6-5-7-15(24)10-14/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate?
ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 501.40 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(3-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139227438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).