2,6-ditert-butyl-4-fluoro-1,3-benzothiazole

C15H20FNS — CID 134411028

IUPAC2,6-ditert-butyl-4-fluoro-1,3-benzothiazole
SMILESCC(C)(C)c1cc(F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H20FNS/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3
InChIKeyGZEGLUWVGFGHJL-UHFFFAOYSA-N
MW265.40 g/mol
LogP5.03
Rot. Bonds

About 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole

2,6-ditert-butyl-4-fluoro-1,3-benzothiazole (PubChem CID 134411028) has the molecular formula C15H20FNS and a molecular weight of 265.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-ditert-butyl-4-fluoro-1,3-benzothiazole
PubChem CID134411028
Molecular FormulaC15H20FNS
Molecular Weight265.40 g/mol
Exact Mass265.13
IUPAC Name2,6-ditert-butyl-4-fluoro-1,3-benzothiazole
SMILESCC(C)(C)c1cc(F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H20FNS/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3
InChIKeyGZEGLUWVGFGHJL-UHFFFAOYSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole (CID 134411028) is 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole is CC(C)(C)c1cc(F)c2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole?
The InChIKey is GZEGLUWVGFGHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNS/c1-14(2,3)9-7-10(16)12-11(8-9)18-13(17-12)15(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole?
2,6-ditert-butyl-4-fluoro-1,3-benzothiazole has a molecular weight of 265.40 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 134411028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).