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

C19H26N3O3S2+ — CID 8702801

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

2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 8702801) has the molecular formula C19H26N3O3S2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• PubChem CID: 8702801
• Molecular Formula: C19H26N3O3S2+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.14
• IUPAC Name: 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCN(C(=O)C1=COCCO1)c1nc2c(SC)cccc2s1
• InChI: InChI=1S/C19H25N3O3S2/c1-4-21(5-2)9-10-22(18(23)14-13-24-11-12-25-14)19-20-17-15(26-3)7-6-8-16(17)27-19/h6-8,13H,4-5,9-12H2,1-3H3/p+1
• InChIKey: WOTCXFMWRUYWHT-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 8702801) is 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

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

The canonical SMILES for 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)C1=COCCO1)c1nc2c(SC)cccc2s1.

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

The InChIKey is WOTCXFMWRUYWHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25N3O3S2/c1-4-21(5-2)9-10-22(18(23)14-13-24-11-12-25-14)19-20-17-15(26-3)7-6-8-16(17)27-19/h6-8,13H,4-5,9-12H2,1-3H3/p+1.

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

2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 408.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1,4-dioxine-5-carbonyl-(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 8702801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).