2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C24H19N5O2S2 — CID 23931404

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 23931404) has the molecular formula C24H19N5O2S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 23931404
• Molecular Formula: C24H19N5O2S2
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.10
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)sc2c1
• InChI: InChI=1S/C24H19N5O2S2/c1-31-18-12-13-19-20(14-18)33-23(25-19)26-21(30)15-32-24-28-27-22(16-8-4-2-5-9-16)29(24)17-10-6-3-7-11-17/h2-14H,15H2,1H3,(H,25,26,30)
• InChIKey: XKNGBXZHSKRDFN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 23931404) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)sc2c1.

What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is XKNGBXZHSKRDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S2/c1-31-18-12-13-19-20(14-18)33-23(25-19)26-21(30)15-32-24-28-27-22(16-8-4-2-5-9-16)29(24)17-10-6-3-7-11-17/h2-14H,15H2,1H3,(H,25,26,30).

What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 473.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23931404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).