5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C19H18BrClFN3OS — CID 43964698

About 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964698) has the molecular formula C19H18BrClFN3OS and a molecular weight of 470.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964698
• Molecular Formula: C19H18BrClFN3OS
• Molecular Weight: 470.80 g/mol
• Exact Mass: 469.00
• IUPAC Name: 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CN(C)CCCN(C(=O)c1cc(Br)ccc1Cl)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C19H18BrClFN3OS/c1-24(2)8-3-9-25(18(26)14-10-12(20)4-6-15(14)21)19-23-16-7-5-13(22)11-17(16)27-19/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: YYGUXWVNNUCADQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 43964698) is 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CN(C)CCCN(C(=O)c1cc(Br)ccc1Cl)c1nc2ccc(F)cc2s1.

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

The InChIKey is YYGUXWVNNUCADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClFN3OS/c1-24(2)8-3-9-25(18(26)14-10-12(20)4-6-15(14)21)19-23-16-7-5-13(22)11-17(16)27-19/h4-7,10-11H,3,8-9H2,1-2H3.

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

5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 470.80 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).