6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole

C13H3BrF5NS — CID 91678559

IUPAC6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
SMILESFc1c(F)c(F)c(-c2nc3ccc(Br)cc3s2)c(F)c1F
InChIInChI=1S/C13H3BrF5NS/c14-4-1-2-5-6(3-4)21-13(20-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
InChIKeyHOGDCAKPNRPEGH-UHFFFAOYSA-N
MW380.14 g/mol
LogP5.42
Rot. Bonds1

About 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole

6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole (PubChem CID 91678559) has the molecular formula C13H3BrF5NS and a molecular weight of 380.14 g/mol. Its IUPAC name is 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
PubChem CID91678559
Molecular FormulaC13H3BrF5NS
Molecular Weight380.14 g/mol
Exact Mass378.91
IUPAC Name6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
SMILESFc1c(F)c(F)c(-c2nc3ccc(Br)cc3s2)c(F)c1F
InChIInChI=1S/C13H3BrF5NS/c14-4-1-2-5-6(3-4)21-13(20-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
InChIKeyHOGDCAKPNRPEGH-UHFFFAOYSA-N
XLogP5.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.14
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole (CID 91678559) is 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole is Fc1c(F)c(F)c(-c2nc3ccc(Br)cc3s2)c(F)c1F.
What is the InChIKey of 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole?
The InChIKey is HOGDCAKPNRPEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3BrF5NS/c14-4-1-2-5-6(3-4)21-13(20-5)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H.
What are the key properties of 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole?
6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole has a molecular weight of 380.14 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 91678559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).