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

C20H11BrF3N5OS — CID 69447655

IUPACN-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4cccc5nsnc45)cc3)[nH]c2c1
InChIInChI=1S/C20H11BrF3N5OS/c21-13-8-10(20(22,23)24)9-15-17(13)27-19(26-15)25-11-4-6-12(7-5-11)30-16-3-1-2-14-18(16)29-31-28-14/h1-9H,(H2,25,26,27)
InChIKeyIPSGXYZTWXFBRM-UHFFFAOYSA-N
MW506.31 g/mol
LogP6.88
Rot. Bonds4

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

N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 69447655) has the molecular formula C20H11BrF3N5OS and a molecular weight of 506.31 g/mol. Its IUPAC name is N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID69447655
Molecular FormulaC20H11BrF3N5OS
Molecular Weight506.31 g/mol
Exact Mass504.98
IUPAC NameN-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4cccc5nsnc45)cc3)[nH]c2c1
InChIInChI=1S/C20H11BrF3N5OS/c21-13-8-10(20(22,23)24)9-15-17(13)27-19(26-15)25-11-4-6-12(7-5-11)30-16-3-1-2-14-18(16)29-31-28-14/h1-9H,(H2,25,26,27)
InChIKeyIPSGXYZTWXFBRM-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 69447655) is N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is FC(F)(F)c1cc(Br)c2nc(Nc3ccc(Oc4cccc5nsnc45)cc3)[nH]c2c1.
What is the InChIKey of N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is IPSGXYZTWXFBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF3N5OS/c21-13-8-10(20(22,23)24)9-15-17(13)27-19(26-15)25-11-4-6-12(7-5-11)30-16-3-1-2-14-18(16)29-31-28-14/h1-9H,(H2,25,26,27).
What are the key properties of N-[4-(2,1,3-benzothiadiazol-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[4-(2,1,3-benzothiadiazol-4-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-4-yloxy)phenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 69447655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).