2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride

C19H19Cl3N4O3S — CID 44930562

About 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride

2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride (PubChem CID 44930562) has the molecular formula C19H19Cl3N4O3S and a molecular weight of 489.81 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
• PubChem CID: 44930562
• Molecular Formula: C19H19Cl3N4O3S
• Molecular Weight: 489.81 g/mol
• Exact Mass: 488.02
• IUPAC Name: 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(Cl)cccc2s1.Cl
• InChI: InChI=1S/C19H18Cl2N4O3S.ClH/c1-23(2)9-4-10-24(19-22-17-15(21)5-3-6-16(17)29-19)18(26)13-11-12(25(27)28)7-8-14(13)20;/h3,5-8,11H,4,9-10H2,1-2H3;1H
• InChIKey: RGLCMKMOQNTTAB-UHFFFAOYSA-N
• XLogP: 5.53
• 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	489.81
LogP ≤ 5	5.53
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-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride?

The IUPAC name of 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride (CID 44930562) is 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride.

What is the SMILES notation for 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride?

The canonical SMILES for 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride is CN(C)CCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc2c(Cl)cccc2s1.Cl.

What is the InChIKey of 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride?

The InChIKey is RGLCMKMOQNTTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S.ClH/c1-23(2)9-4-10-24(19-22-17-15(21)5-3-6-16(17)29-19)18(26)13-11-12(25(27)28)7-8-14(13)20;/h3,5-8,11H,4,9-10H2,1-2H3;1H.

What are the key properties of 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride?

2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride has a molecular weight of 489.81 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44930562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).