ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

C22H28FN3O6S2 — CID 4199171

About ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4199171) has the molecular formula C22H28FN3O6S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4199171
• Molecular Formula: C22H28FN3O6S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.14
• IUPAC Name: ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2CC)sc2cc(F)ccc21
• InChI: InChI=1S/C22H28FN3O6S2/c1-3-16-7-5-6-10-25(16)20(28)14-34(30,31)13-19(27)24-22-26(12-21(29)32-4-2)17-9-8-15(23)11-18(17)33-22/h8-9,11,16H,3-7,10,12-14H2,1-2H3/b24-22-
• InChIKey: NOMWAMPCSKUZIJ-GYHWCHFESA-N
• XLogP: 2.04
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate (CID 4199171) is ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2CC)sc2cc(F)ccc21.

What is the InChIKey of ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is NOMWAMPCSKUZIJ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H28FN3O6S2/c1-3-16-7-5-6-10-25(16)20(28)14-34(30,31)13-19(27)24-22-26(12-21(29)32-4-2)17-9-8-15(23)11-18(17)33-22/h8-9,11,16H,3-7,10,12-14H2,1-2H3/b24-22-.

What are the key properties of ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 513.61 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4199171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).