2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride

C20H21Cl3N4O3S — CID 44925513

About 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride

2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride (PubChem CID 44925513) has the molecular formula C20H21Cl3N4O3S and a molecular weight of 503.84 g/mol. Its IUPAC name is 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
• PubChem CID: 44925513
• Molecular Formula: C20H21Cl3N4O3S
• Molecular Weight: 503.84 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccc(Cl)cc2s1.Cl
• InChI: InChI=1S/C20H20Cl2N4O3S.ClH/c1-3-24(4-2)9-10-25(20-23-17-8-5-13(21)11-18(17)30-20)19(27)15-12-14(26(28)29)6-7-16(15)22;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H
• InChIKey: LHKOGAIELKFVAF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.84
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride?

The IUPAC name of 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride (CID 44925513) is 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride.

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

The canonical SMILES for 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2ccc(Cl)cc2s1.Cl.

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

The InChIKey is LHKOGAIELKFVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S.ClH/c1-3-24(4-2)9-10-25(20-23-17-8-5-13(21)11-18(17)30-20)19(27)15-12-14(26(28)29)6-7-16(15)22;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H.

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

2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride has a molecular weight of 503.84 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44925513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).