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

C19H19Cl2FN4O3S — CID 44929841

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

5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (PubChem CID 44929841) has the molecular formula C19H19Cl2FN4O3S and a molecular weight of 473.36 g/mol. Its IUPAC name is 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
• PubChem CID: 44929841
• Molecular Formula: C19H19Cl2FN4O3S
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.05
• IUPAC Name: 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2ccc(F)cc2s1.Cl
• InChI: InChI=1S/C19H18ClFN4O3S.ClH/c1-23(2)8-3-9-24(19-22-15-6-5-13(21)11-17(15)29-19)18(26)14-10-12(20)4-7-16(14)25(27)28;/h4-7,10-11H,3,8-9H2,1-2H3;1H
• InChIKey: DTHDVTBXZVTYCG-UHFFFAOYSA-N
• XLogP: 5.02
• 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	473.36
LogP ≤ 5	5.02
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 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride?

The IUPAC name of 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride (CID 44929841) is 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride.

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

The canonical SMILES for 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is CN(C)CCCN(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1nc2ccc(F)cc2s1.Cl.

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

The InChIKey is DTHDVTBXZVTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S.ClH/c1-23(2)8-3-9-24(19-22-15-6-5-13(21)11-17(15)29-19)18(26)14-10-12(20)4-7-16(14)25(27)28;/h4-7,10-11H,3,8-9H2,1-2H3;1H.

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

5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride has a molecular weight of 473.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 44929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).