methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C23H29N3O8S2 — CID 5076406

About methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 5076406) has the molecular formula C23H29N3O8S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5076406
• Molecular Formula: C23H29N3O8S2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.14
• IUPAC Name: methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CC(C)CC(C)C2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C23H29N3O8S2/c1-14-7-15(2)10-25(9-14)20(28)13-36(31,32)12-19(27)24-23-26(11-21(29)33-3)17-6-5-16(22(30)34-4)8-18(17)35-23/h5-6,8,14-15H,7,9-13H2,1-4H3/b24-23-
• InChIKey: OALULBNDUMTSRU-VHXPQNKSSA-N
• XLogP: 1.01
• TPSA: 141.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 5076406) is methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CC(C)CC(C)C2)sc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is OALULBNDUMTSRU-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O8S2/c1-14-7-15(2)10-25(9-14)20(28)13-36(31,32)12-19(27)24-23-26(11-21(29)33-3)17-6-5-16(22(30)34-4)8-18(17)35-23/h5-6,8,14-15H,7,9-13H2,1-4H3/b24-23-.

What are the key properties of methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).