N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide

C₁₄H₇BrF₂N₂OS — CID 156781452

About N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide

N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide (PubChem CID 156781452) has the molecular formula C₁₄H₇BrF₂N₂OS and a molecular weight of 369.19 g/mol. Its IUPAC name is N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide
• PubChem CID: 156781452
• Molecular Formula: C₁₄H₇BrF₂N₂OS
• Molecular Weight: 369.19 g/mol
• Exact Mass: 367.94
• IUPAC Name: N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide
• SMILES: O=C(Nc1nsc2ccccc12)c1c(F)cc(Br)cc1F
• InChI: InChI=1S/C14H7BrF2N2OS/c15-7-5-9(16)12(10(17)6-7)14(20)18-13-8-3-1-2-4-11(8)21-19-13/h1-6H,(H,18,19,20)
• InChIKey: GNBBZCQRJAPMHD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.19
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide?

The IUPAC name of N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide (CID 156781452) is N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide.

What is the SMILES notation for N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide?

The canonical SMILES for N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide is O=C(Nc1nsc2ccccc12)c1c(F)cc(Br)cc1F.

What is the InChIKey of N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide?

The InChIKey is GNBBZCQRJAPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF2N2OS/c15-7-5-9(16)12(10(17)6-7)14(20)18-13-8-3-1-2-4-11(8)21-19-13/h1-6H,(H,18,19,20).

What are the key properties of N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide?

N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide has a molecular weight of 369.19 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-benzothiazol-3-yl)-4-bromo-2,6-difluorobenzamide is sourced from PubChem (CID 156781452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156781452 — identifiers, structure, computed properties (public domain)

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