N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C20H11BrF3N5OS — CID 11179676

IUPACN-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5nsnc5c4)cc3)[nH]c2c1
InChIInChI=1S/C20H11BrF3N5OS/c21-14-7-10(20(22,23)24)8-17-18(14)27-19(26-17)25-11-1-3-12(4-2-11)30-13-5-6-15-16(9-13)29-31-28-15/h1-9H,(H2,25,26,27)
InChIKeyOBUKKOXHYQBCNV-UHFFFAOYSA-N
MW506.31 g/mol
LogP6.88
Rot. Bonds4

About N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine

N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11179676) has the molecular formula C20H11BrF3N5OS and a molecular weight of 506.31 g/mol. Its IUPAC name is N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11179676
Molecular FormulaC20H11BrF3N5OS
Molecular Weight506.31 g/mol
Exact Mass504.98
IUPAC NameN-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5nsnc5c4)cc3)[nH]c2c1
InChIInChI=1S/C20H11BrF3N5OS/c21-14-7-10(20(22,23)24)8-17-18(14)27-19(26-17)25-11-1-3-12(4-2-11)30-13-5-6-15-16(9-13)29-31-28-15/h1-9H,(H2,25,26,27)
InChIKeyOBUKKOXHYQBCNV-UHFFFAOYSA-N
XLogP6.88
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11179676) is N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4ccc5nsnc5c4)cc3)[nH]c2c1.
What is the InChIKey of N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is OBUKKOXHYQBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF3N5OS/c21-14-7-10(20(22,23)24)8-17-18(14)27-19(26-17)25-11-1-3-12(4-2-11)30-13-5-6-15-16(9-13)29-31-28-15/h1-9H,(H2,25,26,27).
What are the key properties of N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 506.31 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,1,3-benzothiadiazol-5-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11179676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).