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

C21H28FN3O3S2 — CID 4642792

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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (PubChem CID 4642792) has the molecular formula C21H28FN3O3S2 and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
• PubChem CID: 4642792
• Molecular Formula: C21H28FN3O3S2
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.16
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(F)ccc21
• InChI: InChI=1S/C21H28FN3O3S2/c1-3-28-10-9-25-17-7-6-16(22)11-18(17)30-21(25)23-19(26)13-29-14-20(27)24-8-4-5-15(2)12-24/h6-7,11,15H,3-5,8-10,12-14H2,1-2H3/b23-21-
• InChIKey: GMJBDILGVGWDEG-LNVKXUELSA-N
• XLogP: 3.30
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide (CID 4642792) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide.

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

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCCC(C)C2)sc2cc(F)ccc21.

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

The InChIKey is GMJBDILGVGWDEG-LNVKXUELSA-N. The full InChI is InChI=1S/C21H28FN3O3S2/c1-3-28-10-9-25-17-7-6-16(22)11-18(17)30-21(25)23-19(26)13-29-14-20(27)24-8-4-5-15(2)12-24/h6-7,11,15H,3-5,8-10,12-14H2,1-2H3/b23-21-.

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

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide has a molecular weight of 453.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 4642792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).