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

C24H24N6O2S3 — CID 3664778

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

2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 3664778) has the molecular formula C24H24N6O2S3 and a molecular weight of 524.70 g/mol. Its IUPAC name is 2-[(4-methyl-5-phenyl-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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 3664778
• Molecular Formula: C24H24N6O2S3
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.11
• IUPAC Name: 2-[(4-methyl-5-phenyl-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-c1ccccc1
• InChI: InChI=1S/C24H24N6O2S3/c1-29-22(16-7-3-2-4-8-16)27-28-23(29)33-14-20(31)25-17-9-10-18-19(13-17)35-24(26-18)34-15-21(32)30-11-5-6-12-30/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,25,31)
• InChIKey: OFVDFKISRMTODL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-phenyl-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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 3664778) is 2-[(4-methyl-5-phenyl-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-[(4-methyl-5-phenyl-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-[(4-methyl-5-phenyl-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-c1ccccc1.

What is the InChIKey of 2-[(4-methyl-5-phenyl-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 OFVDFKISRMTODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S3/c1-29-22(16-7-3-2-4-8-16)27-28-23(29)33-14-20(31)25-17-9-10-18-19(13-17)35-24(26-18)34-15-21(32)30-11-5-6-12-30/h2-4,7-10,13H,5-6,11-12,14-15H2,1H3,(H,25,31).

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

2-[(4-methyl-5-phenyl-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 524.70 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-5-phenyl-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 3664778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).