2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium

C20H24N3O3S2+ — CID 7511752

About 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium (PubChem CID 7511752) has the molecular formula C20H24N3O3S2+ and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium
• PubChem CID: 7511752
• Molecular Formula: C20H24N3O3S2+
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.13
• IUPAC Name: 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C20H23N3O3S2/c1-3-22(4-2)7-8-23(19(24)17-6-5-11-27-17)20-21-14-12-15-16(13-18(14)28-20)26-10-9-25-15/h5-6,11-13H,3-4,7-10H2,1-2H3/p+1
• InChIKey: QWPJXXVXFQOBBR-UHFFFAOYSA-O
• XLogP: 2.70
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium?

The IUPAC name of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium (CID 7511752) is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium?

The canonical SMILES for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium?

The InChIKey is QWPJXXVXFQOBBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-22(4-2)7-8-23(19(24)17-6-5-11-27-17)20-21-14-12-15-16(13-18(14)28-20)26-10-9-25-15/h5-6,11-13H,3-4,7-10H2,1-2H3/p+1.

What are the key properties of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium?

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium has a molecular weight of 418.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl(thiophene-2-carbonyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).