2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H21N3O2S — CID 20969488

About 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 20969488) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 20969488
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2nc3ccc(C)cc3s2)c1C
• InChI: InChI=1S/C23H21N3O2S/c1-14-9-10-19-21(11-14)29-23(24-19)25-22(28)13-26-15(2)18(16(3)27)12-20(26)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,25,28)
• InChIKey: KMOUJVSQMNHCIW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 20969488) is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2nc3ccc(C)cc3s2)c1C.

What is the InChIKey of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is KMOUJVSQMNHCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-9-10-19-21(11-14)29-23(24-19)25-22(28)13-26-15(2)18(16(3)27)12-20(26)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,24,25,28).

What are the key properties of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 20969488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).