2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide

C22H23N5O2S3 — CID 24552712

About 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide (PubChem CID 24552712) has the molecular formula C22H23N5O2S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
• PubChem CID: 24552712
• Molecular Formula: C22H23N5O2S3
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.10
• IUPAC Name: 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1
• InChI: InChI=1S/C22H23N5O2S3/c1-3-29-16-6-4-15(5-7-16)21-25-26-22(30)27(21)12-20(28)23-11-10-17-8-9-19(32-17)18-13-31-14(2)24-18/h4-9,13H,3,10-12H2,1-2H3,(H,23,28)(H,26,30)
• InChIKey: HCPIWKBUARNJQY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide?

The IUPAC name of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide (CID 24552712) is 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide?

The canonical SMILES for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide is CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)NCCc2ccc(-c3csc(C)n3)s2)cc1.

What is the InChIKey of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide?

The InChIKey is HCPIWKBUARNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S3/c1-3-29-16-6-4-15(5-7-16)21-25-26-22(30)27(21)12-20(28)23-11-10-17-8-9-19(32-17)18-13-31-14(2)24-18/h4-9,13H,3,10-12H2,1-2H3,(H,23,28)(H,26,30).

What are the key properties of 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide?

2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide has a molecular weight of 485.66 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide is sourced from PubChem (CID 24552712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).