2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride

C20H22Cl2N4O3S — CID 44929629

About 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride

2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride (PubChem CID 44929629) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
• PubChem CID: 44929629
• Molecular Formula: C20H22Cl2N4O3S
• Molecular Weight: 469.39 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
• SMILES: Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1.Cl
• InChI: InChI=1S/C20H21ClN4O3S.ClH/c1-13-5-8-17-18(11-13)29-20(22-17)24(10-4-9-23(2)3)19(26)15-12-14(25(27)28)6-7-16(15)21;/h5-8,11-12H,4,9-10H2,1-3H3;1H
• InChIKey: BRDDMYFBEVDKDM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.39
LogP ≤ 5	5.19
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-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride?

The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride (CID 44929629) is 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride.

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

The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride is Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1.Cl.

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

The InChIKey is BRDDMYFBEVDKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S.ClH/c1-13-5-8-17-18(11-13)29-20(22-17)24(10-4-9-23(2)3)19(26)15-12-14(25(27)28)6-7-16(15)21;/h5-8,11-12H,4,9-10H2,1-3H3;1H.

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

2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride has a molecular weight of 469.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44929629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).