N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide

C24H20F3N3O4S2 — CID 121042120

About N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121042120) has the molecular formula C24H20F3N3O4S2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121042120
• Molecular Formula: C24H20F3N3O4S2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C24H20F3N3O4S2/c1-2-34-11-10-30-22-20(27)13-17(26)14-21(22)35-24(30)28-23(31)15-4-3-5-18(12-15)29-36(32,33)19-8-6-16(25)7-9-19/h3-9,12-14,29H,2,10-11H2,1H3/b28-24-
• InChIKey: HZWJMTGHCALUEG-COOPMVRXSA-N
• XLogP: 4.70
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121042120) is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide is CCOCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)sc2cc(F)cc(F)c21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The InChIKey is HZWJMTGHCALUEG-COOPMVRXSA-N. The full InChI is InChI=1S/C24H20F3N3O4S2/c1-2-34-11-10-30-22-20(27)13-17(26)14-21(22)35-24(30)28-23(31)15-4-3-5-18(12-15)29-36(32,33)19-8-6-16(25)7-9-19/h3-9,12-14,29H,2,10-11H2,1H3/b28-24-.

What are the key properties of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 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]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).