methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

C23H29N3O8S2 — CID 4228593

About methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4228593) has the molecular formula C23H29N3O8S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4228593
• Molecular Formula: C23H29N3O8S2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.14
• IUPAC Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC(C)C2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C23H29N3O8S2/c1-4-34-21(29)12-26-17-8-7-16(22(30)33-3)10-18(17)35-23(26)24-19(27)13-36(31,32)14-20(28)25-9-5-6-15(2)11-25/h7-8,10,15H,4-6,9,11-14H2,1-3H3/b24-23-
• InChIKey: DNSUPOYSNTWJLP-VHXPQNKSSA-N
• XLogP: 1.15
• TPSA: 141.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 4228593) is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCC(C)C2)sc2cc(C(=O)OC)ccc21.

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

The InChIKey is DNSUPOYSNTWJLP-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O8S2/c1-4-34-21(29)12-26-17-8-7-16(22(30)33-3)10-18(17)35-23(26)24-19(27)13-36(31,32)14-20(28)25-9-5-6-15(2)11-25/h7-8,10,15H,4-6,9,11-14H2,1-3H3/b24-23-.

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

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4228593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).