N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

C25H29F2N3O4S2 — CID 5181649

About N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 5181649) has the molecular formula C25H29F2N3O4S2 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 5181649
• Molecular Formula: C25H29F2N3O4S2
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.16
• IUPAC Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C25H29F2N3O4S2/c1-3-19-7-5-6-12-30(19)36(32,33)20-10-8-17(9-11-20)24(31)28-25-29(13-14-34-4-2)23-21(27)15-18(26)16-22(23)35-25/h8-11,15-16,19H,3-7,12-14H2,1-2H3/b28-25-
• InChIKey: UVEDXOVAHSJYMU-FVDSYPCUSA-N
• XLogP: 4.71
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.71
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)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 5181649) is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(F)cc(F)c21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is UVEDXOVAHSJYMU-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H29F2N3O4S2/c1-3-19-7-5-6-12-30(19)36(32,33)20-10-8-17(9-11-20)24(31)28-25-29(13-14-34-4-2)23-21(27)15-18(26)16-22(23)35-25/h8-11,15-16,19H,3-7,12-14H2,1-2H3/b28-25-.

What are the key properties of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 537.65 g/mol, XLogP of 4.71, 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)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 5181649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).