N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

C22H21Cl3N4O3S — CID 44909993

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (PubChem CID 44909993) has the molecular formula C22H21Cl3N4O3S and a molecular weight of 527.86 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• PubChem CID: 44909993
• Molecular Formula: C22H21Cl3N4O3S
• Molecular Weight: 527.86 g/mol
• Exact Mass: 526.04
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• SMILES: COc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)COc3ccc(Cl)cc3)nc12.Cl
• InChI: InChI=1S/C22H20Cl2N4O3S.ClH/c1-30-18-8-7-17(24)21-20(18)26-22(32-21)28(11-2-10-27-12-9-25-14-27)19(29)13-31-16-5-3-15(23)4-6-16;/h3-9,12,14H,2,10-11,13H2,1H3;1H
• InChIKey: MEPCYCOAWZKQOM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.86
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (CID 44909993) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)COc3ccc(Cl)cc3)nc12.Cl.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The InChIKey is MEPCYCOAWZKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S.ClH/c1-30-18-8-7-17(24)21-20(18)26-22(32-21)28(11-2-10-27-12-9-25-14-27)19(29)13-31-16-5-3-15(23)4-6-16;/h3-9,12,14H,2,10-11,13H2,1H3;1H.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 527.86 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44909993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).