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

C23H19Cl2N5O3S — CID 44908443

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (PubChem CID 44908443) has the molecular formula C23H19Cl2N5O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• PubChem CID: 44908443
• Molecular Formula: C23H19Cl2N5O3S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 515.06
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
• SMILES: Cl.O=C1c2ccccc2C(=O)N1CC(=O)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C23H18ClN5O3S.ClH/c24-17-7-3-8-18-20(17)26-23(33-18)28(11-4-10-27-12-9-25-14-27)19(30)13-29-21(31)15-5-1-2-6-16(15)22(29)32;/h1-3,5-9,12,14H,4,10-11,13H2;1H
• InChIKey: XAIVKDSLULBQEE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	4.29
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-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride (CID 44908443) is N-(4-chloro-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-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CC(=O)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1.

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

The InChIKey is XAIVKDSLULBQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S.ClH/c24-17-7-3-8-18-20(17)26-23(33-18)28(11-4-10-27-12-9-25-14-27)19(30)13-29-21(31)15-5-1-2-6-16(15)22(29)32;/h1-3,5-9,12,14H,4,10-11,13H2;1H.

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

N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 516.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44908443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).