3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole

C13H8BrF2NS — CID 141144369

IUPAC3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole
SMILESFc1ccc2c(c1)SCN2c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF2NS/c14-8-1-3-11(10(16)5-8)17-7-18-13-6-9(15)2-4-12(13)17/h1-6H,7H2
InChIKeyGUQOKCIIFDKKIY-UHFFFAOYSA-N
MW328.18 g/mol
LogP4.93
Rot. Bonds1

About 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole

3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole (PubChem CID 141144369) has the molecular formula C13H8BrF2NS and a molecular weight of 328.18 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole
PubChem CID141144369
Molecular FormulaC13H8BrF2NS
Molecular Weight328.18 g/mol
Exact Mass326.95
IUPAC Name3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole
SMILESFc1ccc2c(c1)SCN2c1ccc(Br)cc1F
InChIInChI=1S/C13H8BrF2NS/c14-8-1-3-11(10(16)5-8)17-7-18-13-6-9(15)2-4-12(13)17/h1-6H,7H2
InChIKeyGUQOKCIIFDKKIY-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole (CID 141144369) is 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole is Fc1ccc2c(c1)SCN2c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole?
The InChIKey is GUQOKCIIFDKKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NS/c14-8-1-3-11(10(16)5-8)17-7-18-13-6-9(15)2-4-12(13)17/h1-6H,7H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole?
3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole has a molecular weight of 328.18 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-6-fluoro-2H-1,3-benzothiazole is sourced from PubChem (CID 141144369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).