2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C18H23FN3O3S+ — CID 7208434

About 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7208434) has the molecular formula C18H23FN3O3S+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• PubChem CID: 7208434
• Molecular Formula: C18H23FN3O3S+
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.14
• IUPAC Name: 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C18H22FN3O3S/c1-3-21(4-2)7-8-22(17(23)15-12-24-9-10-25-15)18-20-14-6-5-13(19)11-16(14)26-18/h5-6,11-12H,3-4,7-10H2,1-2H3/p+1
• InChIKey: GZTSLDLZWDZBOD-UHFFFAOYSA-O
• XLogP: 1.58
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The IUPAC name of 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7208434) is 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The canonical SMILES for 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)C1=COCCO1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The InChIKey is GZTSLDLZWDZBOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22FN3O3S/c1-3-21(4-2)7-8-22(17(23)15-12-24-9-10-25-15)18-20-14-6-5-13(19)11-16(14)26-18/h5-6,11-12H,3-4,7-10H2,1-2H3/p+1.

What are the key properties of 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 380.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7208434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).