N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide

C13H7BrFN3OS — CID 4713731

IUPACN-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide
SMILESO=C(Nc1cc2nsnc2cc1Br)c1ccccc1F
InChIInChI=1S/C13H7BrFN3OS/c14-8-5-11-12(18-20-17-11)6-10(8)16-13(19)7-3-1-2-4-9(7)15/h1-6H,(H,16,19)
InChIKeyMRLSWLFONIVAKT-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.85
Rot. Bonds2

About N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide

N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide (PubChem CID 4713731) has the molecular formula C13H7BrFN3OS and a molecular weight of 352.19 g/mol. Its IUPAC name is N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide
PubChem CID4713731
Molecular FormulaC13H7BrFN3OS
Molecular Weight352.19 g/mol
Exact Mass350.95
IUPAC NameN-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide
SMILESO=C(Nc1cc2nsnc2cc1Br)c1ccccc1F
InChIInChI=1S/C13H7BrFN3OS/c14-8-5-11-12(18-20-17-11)6-10(8)16-13(19)7-3-1-2-4-9(7)15/h1-6H,(H,16,19)
InChIKeyMRLSWLFONIVAKT-UHFFFAOYSA-N
XLogP3.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide?
The IUPAC name of N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide (CID 4713731) is N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide?
The canonical SMILES for N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide is O=C(Nc1cc2nsnc2cc1Br)c1ccccc1F.
What is the InChIKey of N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide?
The InChIKey is MRLSWLFONIVAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3OS/c14-8-5-11-12(18-20-17-11)6-10(8)16-13(19)7-3-1-2-4-9(7)15/h1-6H,(H,16,19).
What are the key properties of N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide?
N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide has a molecular weight of 352.19 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,1,3-benzothiadiazol-6-yl)-2-fluorobenzamide is sourced from PubChem (CID 4713731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).