N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

C25H29FN4O3S2 — CID 4586314

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (PubChem CID 4586314) has the molecular formula C25H29FN4O3S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
• PubChem CID: 4586314
• Molecular Formula: C25H29FN4O3S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.17
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
• SMILES: CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(F)ccc21
• InChI: InChI=1S/C25H29FN4O3S2/c1-2-33-15-14-30-21-9-8-19(26)16-22(21)35-25(30)27-23(31)17-34-18-24(32)29-12-10-28(11-13-29)20-6-4-3-5-7-20/h3-9,16H,2,10-15,17-18H2,1H3/b27-25-
• InChIKey: PFPGFGYUWJTZHT-RFBIWTDZSA-N
• XLogP: 3.39
• TPSA: 67.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	3.39
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-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (CID 4586314) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is CCOCCn1/c(=N/C(=O)CSCC(=O)N2CCN(c3ccccc3)CC2)sc2cc(F)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

The InChIKey is PFPGFGYUWJTZHT-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29FN4O3S2/c1-2-33-15-14-30-21-9-8-19(26)16-22(21)35-25(30)27-23(31)17-34-18-24(32)29-12-10-28(11-13-29)20-6-4-3-5-7-20/h3-9,16H,2,10-15,17-18H2,1H3/b27-25-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide has a molecular weight of 516.66 g/mol, XLogP of 3.39, 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-fluoro-1,3-benzothiazol-2-ylidene]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 4586314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).