5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole

C10H9BrFNS — CID 84713821

IUPAC5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole
SMILESCC(C)(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C10H9BrFNS/c1-10(2,12)9-7-5-6(11)3-4-8(7)14-13-9/h3-5H,1-2H3
InChIKeyMPUXFUOIABTMMJ-UHFFFAOYSA-N
MW274.16 g/mol
LogP4.26
Rot. Bonds1

About 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole

5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole (PubChem CID 84713821) has the molecular formula C10H9BrFNS and a molecular weight of 274.16 g/mol. Its IUPAC name is 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole
PubChem CID84713821
Molecular FormulaC10H9BrFNS
Molecular Weight274.16 g/mol
Exact Mass272.96
IUPAC Name5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole
SMILESCC(C)(F)c1nsc2ccc(Br)cc12
InChIInChI=1S/C10H9BrFNS/c1-10(2,12)9-7-5-6(11)3-4-8(7)14-13-9/h3-5H,1-2H3
InChIKeyMPUXFUOIABTMMJ-UHFFFAOYSA-N
XLogP4.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole?
The IUPAC name of 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole (CID 84713821) is 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole.
What is the SMILES notation for 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole?
The canonical SMILES for 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole is CC(C)(F)c1nsc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole?
The InChIKey is MPUXFUOIABTMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNS/c1-10(2,12)9-7-5-6(11)3-4-8(7)14-13-9/h3-5H,1-2H3.
What are the key properties of 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole?
5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole has a molecular weight of 274.16 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-fluoropropan-2-yl)-1,2-benzothiazole is sourced from PubChem (CID 84713821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).