2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide

C26H21N3O5S — CID 145181159

About 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide

2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 145181159) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 145181159
• Molecular Formula: C26H21N3O5S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.12
• IUPAC Name: 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc2nc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(C(C)=O)cc3)sc2cc1OC
• InChI: InChI=1S/C26H21N3O5S/c1-15(30)17-6-8-18(9-7-17)24(34-19-10-4-16(14-27)5-11-19)25(31)29-26-28-20-12-21(32-2)22(33-3)13-23(20)35-26/h4-13,24H,1-3H3,(H,28,29,31)
• InChIKey: JGTFQEPRSBWSDH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide (CID 145181159) is 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide is COc1cc2nc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(C(C)=O)cc3)sc2cc1OC.

What is the InChIKey of 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is JGTFQEPRSBWSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-15(30)17-6-8-18(9-7-17)24(34-19-10-4-16(14-27)5-11-19)25(31)29-26-28-20-12-21(32-2)22(33-3)13-23(20)35-26/h4-13,24H,1-3H3,(H,28,29,31).

What are the key properties of 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 487.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 145181159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).