4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C19H16BrFN2S3 — CID 155791377

About 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 155791377) has the molecular formula C19H16BrFN2S3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 155791377
• Molecular Formula: C19H16BrFN2S3
• Molecular Weight: 467.45 g/mol
• Exact Mass: 465.96
• IUPAC Name: 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(Br)c4nsnc34)s2)s1
• InChI: InChI=1S/C19H16BrFN2S3/c1-2-3-4-5-11-6-7-15(24-11)16-9-8-14(25-16)12-10-13(21)17(20)19-18(12)22-26-23-19/h6-10H,2-5H2,1H3
• InChIKey: HFNJCXZLCXPNKX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.45
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 155791377) is 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCc1ccc(-c2ccc(-c3cc(F)c(Br)c4nsnc34)s2)s1.

What is the InChIKey of 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is HFNJCXZLCXPNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2S3/c1-2-3-4-5-11-6-7-15(24-11)16-9-8-14(25-16)12-10-13(21)17(20)19-18(12)22-26-23-19/h6-10H,2-5H2,1H3.

What are the key properties of 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?

4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 467.45 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 155791377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).