N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine

C13H6BrF3N2S — CID 107614018

IUPACN-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(Nc3cc(F)c(Br)cc3F)sc2c1
InChIInChI=1S/C13H6BrF3N2S/c14-7-4-9(17)11(5-8(7)16)19-13-18-10-2-1-6(15)3-12(10)20-13/h1-5H,(H,18,19)
InChIKeyIZYUOWQITLCJSY-UHFFFAOYSA-N
MW359.17 g/mol
LogP5.22
Rot. Bonds2

About N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine

N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 107614018) has the molecular formula C13H6BrF3N2S and a molecular weight of 359.17 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID107614018
Molecular FormulaC13H6BrF3N2S
Molecular Weight359.17 g/mol
Exact Mass357.94
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
SMILESFc1ccc2nc(Nc3cc(F)c(Br)cc3F)sc2c1
InChIInChI=1S/C13H6BrF3N2S/c14-7-4-9(17)11(5-8(7)16)19-13-18-10-2-1-6(15)3-12(10)20-13/h1-5H,(H,18,19)
InChIKeyIZYUOWQITLCJSY-UHFFFAOYSA-N
XLogP5.22
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.17
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-chlorophenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143566
2-N-(2-bromo-4-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55186737
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
N-(2,5-difluoro-4-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 103586604
6-chloro-N-(5-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79527911
6-fluoro-N-(3-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79143900
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109952
N-(2-bromo-5-chlorophenyl)-6-chloro-1,3-benzothiazol-2-amine
CID 81274899
N-[2-(difluoromethylsulfanyl)phenyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79126653
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine (CID 107614018) is N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine is Fc1ccc2nc(Nc3cc(F)c(Br)cc3F)sc2c1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is IZYUOWQITLCJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2S/c14-7-4-9(17)11(5-8(7)16)19-13-18-10-2-1-6(15)3-12(10)20-13/h1-5H,(H,18,19).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine?
N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 359.17 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 107614018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).