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

C21H28FN3O5S2 — CID 4129113

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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 4129113) has the molecular formula C21H28FN3O5S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• PubChem CID: 4129113
• Molecular Formula: C21H28FN3O5S2
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.15
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(F)ccc21
• InChI: InChI=1S/C21H28FN3O5S2/c1-3-30-11-10-25-17-8-7-16(22)12-18(17)31-21(25)23-19(26)13-32(28,29)14-20(27)24-9-5-4-6-15(24)2/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3/b23-21-
• InChIKey: WKKPHWOVPGTXFT-LNVKXUELSA-N
• XLogP: 2.12
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	2.12
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-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 4129113) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

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

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is CCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCCC2C)sc2cc(F)ccc21.

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

The InChIKey is WKKPHWOVPGTXFT-LNVKXUELSA-N. The full InChI is InChI=1S/C21H28FN3O5S2/c1-3-30-11-10-25-17-8-7-16(22)12-18(17)31-21(25)23-19(26)13-32(28,29)14-20(27)24-9-5-4-6-15(24)2/h7-8,12,15H,3-6,9-11,13-14H2,1-2H3/b23-21-.

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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 485.60 g/mol, XLogP of 2.12, 8 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-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 4129113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).