N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride

C21H21Cl2N5O6S — CID 44929403

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride (PubChem CID 44929403) has the molecular formula C21H21Cl2N5O6S and a molecular weight of 542.40 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
• PubChem CID: 44929403
• Molecular Formula: C21H21Cl2N5O6S
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.06
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
• SMILES: Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12.Cl
• InChI: InChI=1S/C21H20ClN5O6S.ClH/c1-13-8-15(22)11-18-19(13)23-21(34-18)25(3-2-24-4-6-33-7-5-24)20(28)14-9-16(26(29)30)12-17(10-14)27(31)32;/h8-12H,2-7H2,1H3;1H
• InChIKey: HJNVZMOAMLVHFY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 131.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride (CID 44929403) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc12.Cl.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride?

The InChIKey is HJNVZMOAMLVHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O6S.ClH/c1-13-8-15(22)11-18-19(13)23-21(34-18)25(3-2-24-4-6-33-7-5-24)20(28)14-9-16(26(29)30)12-17(10-14)27(31)32;/h8-12H,2-7H2,1H3;1H.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride has a molecular weight of 542.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride is sourced from PubChem (CID 44929403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).