2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide

C24H21N5O4S — CID 30461812

About 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30461812) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
• PubChem CID: 30461812
• Molecular Formula: C24H21N5O4S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.13
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
• SMILES: CCOc1cccc2sc(N(CCn3cccn3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
• InChI: InChI=1S/C24H21N5O4S/c1-2-33-18-9-5-10-19-21(18)26-24(34-19)28(14-13-27-12-6-11-25-27)20(30)15-29-22(31)16-7-3-4-8-17(16)23(29)32/h3-12H,2,13-15H2,1H3
• InChIKey: ZCBHQIMADSPJKZ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30461812) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide is CCOc1cccc2sc(N(CCn3cccn3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?

The InChIKey is ZCBHQIMADSPJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-2-33-18-9-5-10-19-21(18)26-24(34-19)28(14-13-27-12-6-11-25-27)20(30)15-29-22(31)16-7-3-4-8-17(16)23(29)32/h3-12H,2,13-15H2,1H3.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 475.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30461812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).