N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

C20H19BrN4OS2 — CID 18563988

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 18563988) has the molecular formula C20H19BrN4OS2 and a molecular weight of 475.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
• PubChem CID: 18563988
• Molecular Formula: C20H19BrN4OS2
• Molecular Weight: 475.44 g/mol
• Exact Mass: 474.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
• SMILES: CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C20H19BrN4OS2/c1-24(2)10-5-11-25(20-23-15-9-8-13(21)12-17(15)28-20)19(26)18-22-14-6-3-4-7-16(14)27-18/h3-4,6-9,12H,5,10-11H2,1-2H3
• InChIKey: OHQWLZJKNZGTCF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 49.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide (CID 18563988) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is CN(C)CCCN(C(=O)c1nc2ccccc2s1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is OHQWLZJKNZGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS2/c1-24(2)10-5-11-25(20-23-15-9-8-13(21)12-17(15)28-20)19(26)18-22-14-6-3-4-7-16(14)27-18/h3-4,6-9,12H,5,10-11H2,1-2H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 475.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 18563988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).