3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C21H23N4OS2+ — CID 7208586

About 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7208586) has the molecular formula C21H23N4OS2+ and a molecular weight of 411.58 g/mol. Its IUPAC name is 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
• PubChem CID: 7208586
• Molecular Formula: C21H23N4OS2+
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.13
• IUPAC Name: 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
• SMILES: Cc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc4ncsc4c3)sc2c1
• InChI: InChI=1S/C21H22N4OS2/c1-14-5-7-17-19(11-14)28-21(23-17)25(10-4-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3/p+1
• InChIKey: SMRJRHVRJGOCKF-UHFFFAOYSA-O
• XLogP: 3.40
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The IUPAC name of 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7208586) is 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The canonical SMILES for 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is Cc1ccc2nc(N(CCC[NH+](C)C)C(=O)c3ccc4ncsc4c3)sc2c1.

What is the InChIKey of 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The InChIKey is SMRJRHVRJGOCKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4OS2/c1-14-5-7-17-19(11-14)28-21(23-17)25(10-4-9-24(2)3)20(26)15-6-8-16-18(12-15)27-13-22-16/h5-8,11-13H,4,9-10H2,1-3H3/p+1.

What are the key properties of 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 411.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-benzothiazole-6-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).