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

C19H17FN4O5S — CID 3661078

IUPAC[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1ccccc1F)NCCN1C(=O)CSC1=O
InChIInChI=1S/C19H17FN4O5S/c20-13-5-1-2-6-14(13)23-17-12(4-3-7-22-17)18(27)29-10-15(25)21-8-9-24-16(26)11-30-19(24)28/h1-7H,8-11H2,(H,21,25)(H,22,23)
InChIKeyUNPXDEKRXSDGCU-UHFFFAOYSA-N
MW432.43 g/mol
LogP1.93
Rot. Bonds8

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

[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 3661078) has the molecular formula C19H17FN4O5S and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID3661078
Molecular FormulaC19H17FN4O5S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Nc1ccccc1F)NCCN1C(=O)CSC1=O
InChIInChI=1S/C19H17FN4O5S/c20-13-5-1-2-6-14(13)23-17-12(4-3-7-22-17)18(27)29-10-15(25)21-8-9-24-16(26)11-30-19(24)28/h1-7H,8-11H2,(H,21,25)(H,22,23)
InChIKeyUNPXDEKRXSDGCU-UHFFFAOYSA-N
XLogP1.93
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.93
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-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 3661078) is [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Nc1ccccc1F)NCCN1C(=O)CSC1=O.
What is the InChIKey of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is UNPXDEKRXSDGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O5S/c20-13-5-1-2-6-14(13)23-17-12(4-3-7-22-17)18(27)29-10-15(25)21-8-9-24-16(26)11-30-19(24)28/h1-7H,8-11H2,(H,21,25)(H,22,23).
What are the key properties of [2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 1.93, 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-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 3661078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).