[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C20H17F3N4O5S — CID 2998344

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)12-3-1-4-13(9-12)26-17-14(5-2-6-25-17)18(30)32-10-15(28)24-7-8-27-16(29)11-33-19(27)31/h1-6,9H,7-8,10-11H2,(H,24,28)(H,25,26)
InChIKeyOXMOMKWJQNKECQ-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.81
Rot. Bonds8

About [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 2998344) has the molecular formula C20H17F3N4O5S and a molecular weight of 482.44 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID2998344
Molecular FormulaC20H17F3N4O5S
Molecular Weight482.44 g/mol
Exact Mass482.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)12-3-1-4-13(9-12)26-17-14(5-2-6-25-17)18(30)32-10-15(28)24-7-8-27-16(29)11-33-19(27)31/h1-6,9H,7-8,10-11H2,(H,24,28)(H,25,26)
InChIKeyOXMOMKWJQNKECQ-UHFFFAOYSA-N
XLogP2.81
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 2998344) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is OXMOMKWJQNKECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S/c21-20(22,23)12-3-1-4-13(9-12)26-17-14(5-2-6-25-17)18(30)32-10-15(28)24-7-8-27-16(29)11-33-19(27)31/h1-6,9H,7-8,10-11H2,(H,24,28)(H,25,26).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 482.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 2998344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).