N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H19N5O3S2 — CID 7538064

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7538064) has the molecular formula C17H19N5O3S2 and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 7538064
• Molecular Formula: C17H19N5O3S2
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.09
• IUPAC Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCc1ccc(-c2nc(SCC(=O)NCCN3C(=O)CSC3=O)n[nH]2)cc1
• InChI: InChI=1S/C17H19N5O3S2/c1-2-11-3-5-12(6-4-11)15-19-16(21-20-15)26-9-13(23)18-7-8-22-14(24)10-27-17(22)25/h3-6H,2,7-10H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: ZUNODXWBFHCFDK-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
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 N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7538064) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)NCCN3C(=O)CSC3=O)n[nH]2)cc1.

What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is ZUNODXWBFHCFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S2/c1-2-11-3-5-12(6-4-11)15-19-16(21-20-15)26-9-13(23)18-7-8-22-14(24)10-27-17(22)25/h3-6H,2,7-10H2,1H3,(H,18,23)(H,19,20,21).

What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 405.51 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).