2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium

C21H24N3O3S+ — CID 7510570

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

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7510570) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
• PubChem CID: 7510570
• Molecular Formula: C21H24N3O3S+
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.15
• IUPAC Name: 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium
• SMILES: Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)cc1
• InChI: InChI=1S/C21H23N3O3S/c1-14-4-6-15(7-5-14)20(25)24(9-8-23(2)3)21-22-16-12-17-18(13-19(16)28-21)27-11-10-26-17/h4-7,12-13H,8-11H2,1-3H3/p+1
• InChIKey: VCMOODXVMJKSGJ-UHFFFAOYSA-O
• XLogP: 2.17
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium (CID 7510570) is 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium.

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

The canonical SMILES for 2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium is Cc1ccc(C(=O)N(CC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)cc1.

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

The InChIKey is VCMOODXVMJKSGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-6-15(7-5-14)20(25)24(9-8-23(2)3)21-22-16-12-17-18(13-19(16)28-21)27-11-10-26-17/h4-7,12-13H,8-11H2,1-3H3/p+1.

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

2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(4-methylbenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 398.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-methylbenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).