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

C21H26BrN3O6S2 — CID 4199655

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

ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4199655) has the molecular formula C21H26BrN3O6S2 and a molecular weight of 560.49 g/mol. Its IUPAC name is ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4199655
• Molecular Formula: C21H26BrN3O6S2
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.04
• IUPAC Name: ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(Br)ccc21
• InChI: InChI=1S/C21H26BrN3O6S2/c1-3-31-20(28)11-25-16-8-7-15(22)10-17(16)32-21(25)23-18(26)12-33(29,30)13-19(27)24-9-5-4-6-14(24)2/h7-8,10,14H,3-6,9,11-13H2,1-2H3/b23-21-
• InChIKey: FPTNORAAFZNCBX-LNVKXUELSA-N
• XLogP: 2.27
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4199655) is ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(Br)ccc21.

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

The InChIKey is FPTNORAAFZNCBX-LNVKXUELSA-N. The full InChI is InChI=1S/C21H26BrN3O6S2/c1-3-31-20(28)11-25-16-8-7-15(22)10-17(16)32-21(25)23-18(26)12-33(29,30)13-19(27)24-9-5-4-6-14(24)2/h7-8,10,14H,3-6,9,11-13H2,1-2H3/b23-21-.

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

ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 560.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4199655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).