N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

C23H33N3O5S2 — CID 5055837

About N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 5055837) has the molecular formula C23H33N3O5S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 5055837
• Molecular Formula: C23H33N3O5S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2CC)sc2cc(C)ccc21
• InChI: InChI=1S/C23H33N3O5S2/c1-4-18-8-6-7-11-25(18)22(28)16-33(29,30)15-21(27)24-23-26(12-13-31-5-2)19-10-9-17(3)14-20(19)32-23/h9-10,14,18H,4-8,11-13,15-16H2,1-3H3/b24-23-
• InChIKey: NQPLGOUQZPZZCN-VHXPQNKSSA-N
• XLogP: 2.68
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 5055837) is N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2CC)sc2cc(C)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The InChIKey is NQPLGOUQZPZZCN-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H33N3O5S2/c1-4-18-8-6-7-11-25(18)22(28)16-33(29,30)15-21(27)24-23-26(12-13-31-5-2)19-10-9-17(3)14-20(19)32-23/h9-10,14,18H,4-8,11-13,15-16H2,1-3H3/b24-23-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 495.67 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 5055837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).