2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine

C13H9BrFN3S — CID 104775625

IUPAC2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C13H9BrFN3S/c14-9-6-8(2-3-10(9)15)17-13-18-11-4-1-7(16)5-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyOVFGTEQEXPUMRU-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.52
Rot. Bonds2

About 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine

2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 104775625) has the molecular formula C13H9BrFN3S and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
PubChem CID104775625
Molecular FormulaC13H9BrFN3S
Molecular Weight338.21 g/mol
Exact Mass336.97
IUPAC Name2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(Nc3ccc(F)c(Br)c3)sc2c1
InChIInChI=1S/C13H9BrFN3S/c14-9-6-8(2-3-10(9)15)17-13-18-11-4-1-7(16)5-12(11)19-13/h1-6H,16H2,(H,17,18)
InChIKeyOVFGTEQEXPUMRU-UHFFFAOYSA-N
XLogP4.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-bromo-3-methoxyphenyl)-1,3-benzothiazole-2,6-diamine
CID 82857943
2-N-(2-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55186737
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402912
N-(6-amino-1,3-benzothiazol-2-yl)-2-bromo-6-fluorobenzamide
CID 114558355
6-chloro-N-(3,4-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79527734
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-amine
CID 53414955
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 107614018
4-N-(3-bromo-4-fluorophenyl)quinazoline-4,7-diamine
CID 104775655

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine (CID 104775625) is 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(Nc3ccc(F)c(Br)c3)sc2c1.
What is the InChIKey of 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is OVFGTEQEXPUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3S/c14-9-6-8(2-3-10(9)15)17-13-18-11-4-1-7(16)5-12(11)19-13/h1-6H,16H2,(H,17,18).
What are the key properties of 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine?
2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 338.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 104775625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).