5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole

C9H7BrFNS — CID 84710058

IUPAC5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole
SMILESCC(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C9H7BrFNS/c1-5(11)9-7-4-6(10)2-3-8(7)13-12-9/h2-5H,1H3
InChIKeyICUMAXMRYQUYLQ-UHFFFAOYSA-N
MW260.13 g/mol
LogP4.09
Rot. Bonds1

About 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole

5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole (PubChem CID 84710058) has the molecular formula C9H7BrFNS and a molecular weight of 260.13 g/mol. Its IUPAC name is 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole
PubChem CID84710058
Molecular FormulaC9H7BrFNS
Molecular Weight260.13 g/mol
Exact Mass258.95
IUPAC Name5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole
SMILESCC(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C9H7BrFNS/c1-5(11)9-7-4-6(10)2-3-8(7)13-12-9/h2-5H,1H3
InChIKeyICUMAXMRYQUYLQ-UHFFFAOYSA-N
XLogP4.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole (CID 84710058) is 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole is CC(F)c1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole?
The InChIKey is ICUMAXMRYQUYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNS/c1-5(11)9-7-4-6(10)2-3-8(7)13-12-9/h2-5H,1H3.
What are the key properties of 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole?
5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole has a molecular weight of 260.13 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-fluoroethyl)-1,2-benzothiazole is sourced from PubChem (CID 84710058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).