5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine

C14H9BrF2N2S — CID 103586612

IUPAC5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(F)c(Nc2nc3cc(Br)ccc3s2)cc1F
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-10(17)11(6-9(7)16)18-14-19-12-5-8(15)2-3-13(12)20-14/h2-6H,1H3,(H,18,19)
InChIKeyKIUQAZAAUIWFJN-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.39
Rot. Bonds2

About 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine

5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine (PubChem CID 103586612) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
PubChem CID103586612
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
SMILESCc1cc(F)c(Nc2nc3cc(Br)ccc3s2)cc1F
InChIInChI=1S/C14H9BrF2N2S/c1-7-4-10(17)11(6-9(7)16)18-14-19-12-5-8(15)2-3-13(12)20-14/h2-6H,1H3,(H,18,19)
InChIKeyKIUQAZAAUIWFJN-UHFFFAOYSA-N
XLogP5.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluoro-4-methylphenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 103586604
5-bromo-N-(4-bromo-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306662
5-bromo-N-(2,6-difluoro-3-methylphenyl)-1,3-benzothiazol-2-amine
CID 82819807
5-bromo-N-(2,4-dimethylphenyl)-1,3-benzothiazol-2-amine
CID 43306818
5-bromo-N-(4-methoxy-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 63546804
5-bromo-N-(2,4,5-trichlorophenyl)-1,3-benzothiazol-2-amine
CID 63546956
5-fluoro-N-(4-fluoro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306938
N-(5-bromo-2-fluorophenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146772
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
5-bromo-N-[2-(difluoromethylsulfanyl)phenyl]-1,3-benzothiazol-2-amine
CID 43306627
5-bromo-N-(4-iodophenyl)-1,3-benzothiazol-2-amine
CID 43304451

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine (CID 103586612) is 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine is Cc1cc(F)c(Nc2nc3cc(Br)ccc3s2)cc1F.
What is the InChIKey of 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is KIUQAZAAUIWFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c1-7-4-10(17)11(6-9(7)16)18-14-19-12-5-8(15)2-3-13(12)20-14/h2-6H,1H3,(H,18,19).
What are the key properties of 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine?
5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 355.21 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,5-difluoro-4-methylphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 103586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).