2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C22H26Cl3N3O2S2 — CID 44947373

About 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44947373) has the molecular formula C22H26Cl3N3O2S2 and a molecular weight of 534.96 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44947373
• Molecular Formula: C22H26Cl3N3O2S2
• Molecular Weight: 534.96 g/mol
• Exact Mass: 533.05
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccc(SC)cc2s1.Cl
• InChI: InChI=1S/C22H25Cl2N3O2S2.ClH/c1-4-26(5-2)10-11-27(21(28)14-29-19-9-6-15(23)12-17(19)24)22-25-18-8-7-16(30-3)13-20(18)31-22;/h6-9,12-13H,4-5,10-11,14H2,1-3H3;1H
• InChIKey: MBNMHOGNMCKJQE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.96
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44947373) is 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccc(SC)cc2s1.Cl.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is MBNMHOGNMCKJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2S2.ClH/c1-4-26(5-2)10-11-27(21(28)14-29-19-9-6-15(23)12-17(19)24)22-25-18-8-7-16(30-3)13-20(18)31-22;/h6-9,12-13H,4-5,10-11,14H2,1-3H3;1H.

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 534.96 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).