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

C35H28BrN7O2S2 — CID 166183922

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

2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 166183922) has the molecular formula C35H28BrN7O2S2 and a molecular weight of 722.69 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 166183922
• Molecular Formula: C35H28BrN7O2S2
• Molecular Weight: 722.69 g/mol
• Exact Mass: 721.09
• IUPAC Name: 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5Br)n4-c4c(C)n(C)n(-c5ccccc5)c4=O)cc3)sc2c1
• InChI: InChI=1S/C35H28BrN7O2S2/c1-21-13-18-28-29(19-21)47-33(38-28)23-14-16-24(17-15-23)37-30(44)20-46-35-40-39-32(26-11-7-8-12-27(26)36)42(35)31-22(2)41(3)43(34(31)45)25-9-5-4-6-10-25/h4-19H,20H2,1-3H3,(H,37,44)
• InChIKey: ZSDRHJWWNIHUSN-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.69
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 166183922) is 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccc5Br)n4-c4c(C)n(C)n(-c5ccccc5)c4=O)cc3)sc2c1.

What is the InChIKey of 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is ZSDRHJWWNIHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BrN7O2S2/c1-21-13-18-28-29(19-21)47-33(38-28)23-14-16-24(17-15-23)37-30(44)20-46-35-40-39-32(26-11-7-8-12-27(26)36)42(35)31-22(2)41(3)43(34(31)45)25-9-5-4-6-10-25/h4-19H,20H2,1-3H3,(H,37,44).

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

2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 722.69 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-bromophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 166183922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).