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

C16H16ClN5O4S2 — CID 2086192

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2086192) has the molecular formula C16H16ClN5O4S2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• PubChem CID: 2086192
• Molecular Formula: C16H16ClN5O4S2
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.03
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
• SMILES: COc1ccc(Cl)cc1-c1nc(SCC(=O)NCCN2C(=O)CSC2=O)n[nH]1
• InChI: InChI=1S/C16H16ClN5O4S2/c1-26-11-3-2-9(17)6-10(11)14-19-15(21-20-14)27-7-12(23)18-4-5-22-13(24)8-28-16(22)25/h2-3,6H,4-5,7-8H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: ZUBGHGXEACKPST-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2086192) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)NCCN2C(=O)CSC2=O)n[nH]1.

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

The InChIKey is ZUBGHGXEACKPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4S2/c1-26-11-3-2-9(17)6-10(11)14-19-15(21-20-14)27-7-12(23)18-4-5-22-13(24)8-28-16(22)25/h2-3,6H,4-5,7-8H2,1H3,(H,18,23)(H,19,20,21).

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

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 441.92 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2086192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).