4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide

C22H19F2N3O4S — CID 3552836

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3552836) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3552836
• Molecular Formula: C22H19F2N3O4S
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.11
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C22H19F2N3O4S/c1-2-31-10-9-26-20-16(24)11-14(23)12-17(20)32-22(26)25-21(30)13-3-5-15(6-4-13)27-18(28)7-8-19(27)29/h3-6,11-12H,2,7-10H2,1H3/b25-22-
• InChIKey: OWKZKNJEDFDHJU-LVWGJNHUSA-N
• XLogP: 3.41
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide (CID 3552836) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(F)cc(F)c21.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is OWKZKNJEDFDHJU-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-2-31-10-9-26-20-16(24)11-14(23)12-17(20)32-22(26)25-21(30)13-3-5-15(6-4-13)27-18(28)7-8-19(27)29/h3-6,11-12H,2,7-10H2,1H3/b25-22-.

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 459.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3552836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).