[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

C20H21N3O5S — CID 8536445

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 8536445) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
• PubChem CID: 8536445
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
• SMILES: CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCCN1C(=O)CSC1=O
• InChI: InChI=1S/C20H21N3O5S/c1-3-14-18(12(2)13-6-4-5-7-15(13)22-14)19(26)28-10-16(24)21-8-9-23-17(25)11-29-20(23)27/h4-7H,3,8-11H2,1-2H3,(H,21,24)
• InChIKey: BYSWELJXOVSUOK-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?

The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 8536445) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?

The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NCCN1C(=O)CSC1=O.

What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?

The InChIKey is BYSWELJXOVSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-14-18(12(2)13-6-4-5-7-15(13)22-14)19(26)28-10-16(24)21-8-9-23-17(25)11-29-20(23)27/h4-7H,3,8-11H2,1-2H3,(H,21,24).

What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8536445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).