N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C13H13N5O3S2 — CID 2102259

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H13N5O3S2/c19-10(14-4-6-18-11(20)8-23-13(18)21)7-22-12-16-15-9-3-1-2-5-17(9)12/h1-3,5H,4,6-8H2,(H,14,19)
InChIKeyUUWOOHFTPQGGKI-UHFFFAOYSA-N
MW351.41 g/mol
LogP0.63
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 2102259) has the molecular formula C13H13N5O3S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID2102259
Molecular FormulaC13H13N5O3S2
Molecular Weight351.41 g/mol
Exact Mass351.05
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H13N5O3S2/c19-10(14-4-6-18-11(20)8-23-13(18)21)7-22-12-16-15-9-3-1-2-5-17(9)12/h1-3,5H,4,6-8H2,(H,14,19)
InChIKeyUUWOOHFTPQGGKI-UHFFFAOYSA-N
XLogP0.63
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 2102259) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2ccccn12)NCCN1C(=O)CSC1=O.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is UUWOOHFTPQGGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S2/c19-10(14-4-6-18-11(20)8-23-13(18)21)7-22-12-16-15-9-3-1-2-5-17(9)12/h1-3,5H,4,6-8H2,(H,14,19).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 351.41 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2102259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).