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

C23H30N3O2S+ — CID 7511279

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

2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511279) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• PubChem CID: 7511279
• Molecular Formula: C23H30N3O2S+
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.21
• IUPAC Name: 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCN(C(=O)c1ccc(C)cc1C)c1nc2ccc(OC)cc2s1
• InChI: InChI=1S/C23H29N3O2S/c1-6-25(7-2)12-13-26(22(27)19-10-8-16(3)14-17(19)4)23-24-20-11-9-18(28-5)15-21(20)29-23/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1
• InChIKey: VSBZMNYTLQGJNY-UHFFFAOYSA-O
• XLogP: 3.49
• TPSA: 46.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511279) is 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

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

The canonical SMILES for 2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc(C)cc1C)c1nc2ccc(OC)cc2s1.

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

The InChIKey is VSBZMNYTLQGJNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-6-25(7-2)12-13-26(22(27)19-10-8-16(3)14-17(19)4)23-24-20-11-9-18(28-5)15-21(20)29-23/h8-11,14-15H,6-7,12-13H2,1-5H3/p+1.

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

2-[(2,4-dimethylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 412.58 g/mol, XLogP of 3.49, 8 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-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).