2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C24H32N3O2S+ — CID 7511316

About 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511316) has the molecular formula C24H32N3O2S+ and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• PubChem CID: 7511316
• Molecular Formula: C24H32N3O2S+
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.22
• IUPAC Name: 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• SMILES: CCOc1ccc2nc(N(CC[NH+](CC)CC)C(=O)c3ccc(C)cc3C)sc2c1
• InChI: InChI=1S/C24H31N3O2S/c1-6-26(7-2)13-14-27(23(28)20-11-9-17(4)15-18(20)5)24-25-21-12-10-19(29-8-3)16-22(21)30-24/h9-12,15-16H,6-8,13-14H2,1-5H3/p+1
• InChIKey: KJZGNGYAHOVDNG-UHFFFAOYSA-O
• XLogP: 3.88
• TPSA: 46.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The IUPAC name of 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511316) is 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The canonical SMILES for 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CCOc1ccc2nc(N(CC[NH+](CC)CC)C(=O)c3ccc(C)cc3C)sc2c1.

What is the InChIKey of 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The InChIKey is KJZGNGYAHOVDNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O2S/c1-6-26(7-2)13-14-27(23(28)20-11-9-17(4)15-18(20)5)24-25-21-12-10-19(29-8-3)16-22(21)30-24/h9-12,15-16H,6-8,13-14H2,1-5H3/p+1.

What are the key properties of 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 426.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethylbenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).