N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride

C21H22ClN5O7S — CID 44926410

About N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride (PubChem CID 44926410) has the molecular formula C21H22ClN5O7S and a molecular weight of 523.96 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
• PubChem CID: 44926410
• Molecular Formula: C21H22ClN5O7S
• Molecular Weight: 523.96 g/mol
• Exact Mass: 523.09
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C21H21N5O7S.ClH/c1-3-23(4-2)5-6-24(20(27)13-7-14(25(28)29)9-15(8-13)26(30)31)21-22-16-10-17-18(33-12-32-17)11-19(16)34-21;/h7-11H,3-6,12H2,1-2H3;1H
• InChIKey: GZDVFGVSUZDOLG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 141.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.96
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride (CID 44926410) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2cc3c(cc2s1)OCO3.Cl.

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

The InChIKey is GZDVFGVSUZDOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S.ClH/c1-3-23(4-2)5-6-24(20(27)13-7-14(25(28)29)9-15(8-13)26(30)31)21-22-16-10-17-18(33-12-32-17)11-19(16)34-21;/h7-11H,3-6,12H2,1-2H3;1H.

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

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride has a molecular weight of 523.96 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride is sourced from PubChem (CID 44926410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).