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

C23H29N3O6S2 — CID 4649181

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

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4649181) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4649181
• Molecular Formula: C23H29N3O6S2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCC2C)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C23H29N3O6S2/c1-4-32-21(29)12-26-17-9-8-16(22(30)31-3)11-18(17)34-23(26)24-19(27)13-33-14-20(28)25-10-6-5-7-15(25)2/h8-9,11,15H,4-7,10,12-14H2,1-3H3/b24-23-
• InChIKey: UXUZIMYVOKKVCN-VHXPQNKSSA-N
• XLogP: 2.61
• TPSA: 107.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate (CID 4649181) is methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCCCC2C)sc2cc(C(=O)OC)ccc21.

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

The InChIKey is UXUZIMYVOKKVCN-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c1-4-32-21(29)12-26-17-9-8-16(22(30)31-3)11-18(17)34-23(26)24-19(27)13-33-14-20(28)25-10-6-5-7-15(25)2/h8-9,11,15H,4-7,10,12-14H2,1-3H3/b24-23-.

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

methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4649181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).