N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride

C24H24ClN4O5S- — CID 53352780

About N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride

N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride (PubChem CID 53352780) has the molecular formula C24H24ClN4O5S- and a molecular weight of 516.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride
• PubChem CID: 53352780
• Molecular Formula: C24H24ClN4O5S-
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride
• SMILES: CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.[Cl-]
• InChI: InChI=1S/C24H24N4O5S.ClH/c1-3-26(4-2)9-10-27(24-25-17-11-18-19(33-14-32-18)12-20(17)34-24)21(29)13-28-22(30)15-7-5-6-8-16(15)23(28)31;/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3;1H/p-1
• InChIKey: NBUBSHGOVWBYHN-UHFFFAOYSA-M
• XLogP: 0.00
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride (CID 53352780) is N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride is CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.[Cl-].

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride?

The InChIKey is NBUBSHGOVWBYHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N4O5S.ClH/c1-3-26(4-2)9-10-27(24-25-17-11-18-19(33-14-32-18)12-20(17)34-24)21(29)13-28-22(30)15-7-5-6-8-16(15)23(28)31;/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3;1H/p-1.

What are the key properties of N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride?

N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride has a molecular weight of 516.00 g/mol, XLogP of 0.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide chloride is sourced from PubChem (CID 53352780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).