N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C20H15F2N3O4S2 — CID 4525700

About N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4525700) has the molecular formula C20H15F2N3O4S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 4525700
• Molecular Formula: C20H15F2N3O4S2
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.05
• IUPAC Name: N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C20H15F2N3O4S2/c1-2-29-6-5-24-18-14(22)9-12(21)10-16(18)31-20(24)23-19(26)17-8-11-7-13(25(27)28)3-4-15(11)30-17/h3-4,7-10H,2,5-6H2,1H3/b23-20-
• InChIKey: BRBBDAMBYZGYQL-ATJXCDBQSA-N
• XLogP: 4.88
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 4525700) is N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(F)cc(F)c21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is BRBBDAMBYZGYQL-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H15F2N3O4S2/c1-2-29-6-5-24-18-14(22)9-12(21)10-16(18)31-20(24)23-19(26)17-8-11-7-13(25(27)28)3-4-15(11)30-17/h3-4,7-10H,2,5-6H2,1H3/b23-20-.

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

N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4525700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).