5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine

C13H8BrFN2OS — CID 43451475

IUPAC5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(Oc2ccc(F)cc2Br)ccc2scnc12
InChIInChI=1S/C13H8BrFN2OS/c14-8-5-7(15)1-2-9(8)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6H,16H2
InChIKeyNDXKYRMAUXKDTJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.57
Rot. Bonds2

About 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine

5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine (PubChem CID 43451475) has the molecular formula C13H8BrFN2OS and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine
PubChem CID43451475
Molecular FormulaC13H8BrFN2OS
Molecular Weight339.19 g/mol
Exact Mass337.95
IUPAC Name5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(Oc2ccc(F)cc2Br)ccc2scnc12
InChIInChI=1S/C13H8BrFN2OS/c14-8-5-7(15)1-2-9(8)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6H,16H2
InChIKeyNDXKYRMAUXKDTJ-UHFFFAOYSA-N
XLogP4.57
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzothiazolamine, 5-(2-fluorophenoxy)-
CID 43383118
5-(4-Fluorophenoxy)-1,3-benzothiazol-4-amine
CID 43383124
5-(3-Fluorophenoxy)-1,3-benzothiazol-4-amine
CID 43383127
5-(2,2,3,3-Tetrafluoropropoxy)-1,3-benzothiazol-4-amine
CID 43383136
5-(2-Bromo-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450644
5-(4-Bromo-2-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450710
5-(2-Bromo-4-fluorophenoxy)-4-nitro-1,3-benzothiazole
CID 43451288
5-(2,2,2-Trifluoroethoxy)-1,3-benzothiazol-4-amine
CID 43451465
5-[2-(Trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine
CID 43451471
5-(2,4-Difluorophenoxy)-1,3-benzothiazol-4-amine
CID 43451472
5-[3-(Trifluoromethyl)phenoxy]-1,3-benzothiazol-4-amine
CID 43451536
5-(4-Bromo-2-fluorophenoxy)-1,3-benzothiazol-4-amine
CID 43451547

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine (CID 43451475) is 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine is Nc1c(Oc2ccc(F)cc2Br)ccc2scnc12.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine?
The InChIKey is NDXKYRMAUXKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2OS/c14-8-5-7(15)1-2-9(8)18-10-3-4-11-13(12(10)16)17-6-19-11/h1-6H,16H2.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine?
5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine has a molecular weight of 339.19 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).