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

C20H19FN2O4S — CID 122529510

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

ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (PubChem CID 122529510) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
• PubChem CID: 122529510
• Molecular Formula: C20H19FN2O4S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.10
• IUPAC Name: ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
• SMILES: CCOC(=O)CCN1Cc2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(=O)=O
• InChI: InChI=1S/C20H19FN2O4S/c1-2-27-20(24)7-8-23-12-14-9-13(3-6-19(14)28(23,25)26)17-11-22-18-10-15(21)4-5-16(17)18/h3-6,9-11,22H,2,7-8,12H2,1H3
• InChIKey: WTBWGAVOGLHAGA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (CID 122529510) is ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.

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

The canonical SMILES for ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is CCOC(=O)CCN1Cc2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(=O)=O.

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

The InChIKey is WTBWGAVOGLHAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-2-27-20(24)7-8-23-12-14-9-13(3-6-19(14)28(23,25)26)17-11-22-18-10-15(21)4-5-16(17)18/h3-6,9-11,22H,2,7-8,12H2,1H3.

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

ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate has a molecular weight of 402.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is sourced from PubChem (CID 122529510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).