2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

C24H25N7O2S3 — CID 4111713

About 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 4111713) has the molecular formula C24H25N7O2S3 and a molecular weight of 539.71 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 4111713
• Molecular Formula: C24H25N7O2S3
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1
• InChI: InChI=1S/C24H25N7O2S3/c1-30-22(15-4-6-16(25)7-5-15)28-29-23(30)34-13-20(32)26-17-8-9-18-19(12-17)36-24(27-18)35-14-21(33)31-10-2-3-11-31/h4-9,12H,2-3,10-11,13-14,25H2,1H3,(H,26,32)
• InChIKey: IQNGNJMQIALRMC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 4111713) is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccc(N)cc1.

What is the InChIKey of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is IQNGNJMQIALRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S3/c1-30-22(15-4-6-16(25)7-5-15)28-29-23(30)34-13-20(32)26-17-8-9-18-19(12-17)36-24(27-18)35-14-21(33)31-10-2-3-11-31/h4-9,12H,2-3,10-11,13-14,25H2,1H3,(H,26,32).

What are the key properties of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?

2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 539.71 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 4111713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).