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

C22H21N5O4S2 — CID 4826744

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

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4826744) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4826744
• Molecular Formula: C22H21N5O4S2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.10
• IUPAC Name: N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C22H21N5O4S2/c1-31-17-9-7-16(8-10-17)27-20(15-5-3-2-4-6-15)24-25-21(27)32-13-18(28)23-11-12-26-19(29)14-33-22(26)30/h2-10H,11-14H2,1H3,(H,23,28)
• InChIKey: FXCXPIYKPFMLFA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4826744) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-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-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)NCCN3C(=O)CSC3=O)nnc2-c2ccccc2)cc1.

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

The InChIKey is FXCXPIYKPFMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-31-17-9-7-16(8-10-17)27-20(15-5-3-2-4-6-15)24-25-21(27)32-13-18(28)23-11-12-26-19(29)14-33-22(26)30/h2-10H,11-14H2,1H3,(H,23,28).

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

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4826744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).