methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C21H27N3O6S2 — CID 3311227

About methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 3311227) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3311227
• Molecular Formula: C21H27N3O6S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.13
• IUPAC Name: methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CC(C)CC(C)C2)sc2ccccc21
• InChI: InChI=1S/C21H27N3O6S2/c1-14-8-15(2)10-23(9-14)19(26)13-32(28,29)12-18(25)22-21-24(11-20(27)30-3)16-6-4-5-7-17(16)31-21/h4-7,14-15H,8-13H2,1-3H3/b22-21-
• InChIKey: VCZGHQRZXSRZQZ-DQRAZIAOSA-N
• XLogP: 1.22
• TPSA: 115.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 3311227) is methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CC(C)CC(C)C2)sc2ccccc21.

What is the InChIKey of methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is VCZGHQRZXSRZQZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-14-8-15(2)10-23(9-14)19(26)13-32(28,29)12-18(25)22-21-24(11-20(27)30-3)16-6-4-5-7-17(16)31-21/h4-7,14-15H,8-13H2,1-3H3/b22-21-.

What are the key properties of methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 481.60 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3311227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).