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

C20H21BrClN3O2S — CID 43964713

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

N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (PubChem CID 43964713) has the molecular formula C20H21BrClN3O2S and a molecular weight of 482.83 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
• PubChem CID: 43964713
• Molecular Formula: C20H21BrClN3O2S
• Molecular Weight: 482.83 g/mol
• Exact Mass: 481.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C20H21BrClN3O2S/c1-24(2)9-4-10-25(19(26)15-12-14(22)6-8-17(15)27-3)20-23-16-7-5-13(21)11-18(16)28-20/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: YEJZCHDRZREJIN-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.83
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (CID 43964713) is N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2ccc(Br)cc2s1.

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

The InChIKey is YEJZCHDRZREJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O2S/c1-24(2)9-4-10-25(19(26)15-12-14(22)6-8-17(15)27-3)20-23-16-7-5-13(21)11-18(16)28-20/h5-8,11-12H,4,9-10H2,1-3H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide has a molecular weight of 482.83 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is sourced from PubChem (CID 43964713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).