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

C23H21N3O6S — CID 139227436

IUPACethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc([N+](=O)[O-])c3)cc2c1=O
InChIInChI=1S/C23H21N3O6S/c1-3-24-12-18(23(29)32-4-2)21(28)17-11-15(8-9-19(17)24)25-20(27)13-33-22(25)14-6-5-7-16(10-14)26(30)31/h5-12,22H,3-4,13H2,1-2H3
InChIKeyODOUHYOVQRLWAO-UHFFFAOYSA-N
MW467.50 g/mol
LogP3.88
Rot. Bonds6

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

ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 139227436) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate
PubChem CID139227436
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Nameethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc([N+](=O)[O-])c3)cc2c1=O
InChIInChI=1S/C23H21N3O6S/c1-3-24-12-18(23(29)32-4-2)21(28)17-11-15(8-9-19(17)24)25-20(27)13-33-22(25)14-6-5-7-16(10-14)26(30)31/h5-12,22H,3-4,13H2,1-2H3
InChIKeyODOUHYOVQRLWAO-UHFFFAOYSA-N
XLogP3.88
TPSA111.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate (CID 139227436) is ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2ccc(N3C(=O)CSC3c3cccc([N+](=O)[O-])c3)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is ODOUHYOVQRLWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-3-24-12-18(23(29)32-4-2)21(28)17-11-15(8-9-19(17)24)25-20(27)13-33-22(25)14-6-5-7-16(10-14)26(30)31/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-6-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 139227436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).