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

C24H21Cl2N5O3S — CID 44909798

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (PubChem CID 44909798) has the molecular formula C24H21Cl2N5O3S and a molecular weight of 530.44 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• PubChem CID: 44909798
• Molecular Formula: C24H21Cl2N5O3S
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.07
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• SMILES: Cc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.Cl
• InChI: InChI=1S/C24H20ClN5O3S.ClH/c1-15-7-8-18(25)21-20(15)27-24(34-21)29(11-4-10-28-12-9-26-14-28)19(31)13-30-22(32)16-5-2-3-6-17(16)23(30)33;/h2-3,5-9,12,14H,4,10-11,13H2,1H3;1H
• InChIKey: ZVFACYMVJJACSU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (CID 44909798) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

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

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is Cc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.Cl.

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

The InChIKey is ZVFACYMVJJACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O3S.ClH/c1-15-7-8-18(25)21-20(15)27-24(34-21)29(11-4-10-28-12-9-26-14-28)19(31)13-30-22(32)16-5-2-3-6-17(16)23(30)33;/h2-3,5-9,12,14H,4,10-11,13H2,1H3;1H.

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 530.44 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44909798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).