2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate

C19H17FN2O4S — CID 122529447

About 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate

2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate (PubChem CID 122529447) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate
• PubChem CID: 122529447
• Molecular Formula: C19H17FN2O4S
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.09
• IUPAC Name: 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate
• SMILES: CC(=O)OCCC1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21
• InChI: InChI=1S/C19H17FN2O4S/c1-11(23)26-7-6-17-15-8-12(2-5-19(15)27(24,25)22-17)16-10-21-18-9-13(20)3-4-14(16)18/h2-5,8-10,17,21-22H,6-7H2,1H3
• InChIKey: LQMYQOXYPZHJQI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate?

The IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate (CID 122529447) is 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate.

What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate?

The canonical SMILES for 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate is CC(=O)OCCC1NS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc21.

What is the InChIKey of 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate?

The InChIKey is LQMYQOXYPZHJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-11(23)26-7-6-17-15-8-12(2-5-19(15)27(24,25)22-17)16-10-21-18-9-13(20)3-4-14(16)18/h2-5,8-10,17,21-22H,6-7H2,1H3.

What are the key properties of 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate?

2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate has a molecular weight of 388.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl]ethyl acetate is sourced from PubChem (CID 122529447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).