(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

C13H9BrFNOS — CID 97033826

IUPAC(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1C[C@@H](c2ccccc2F)Cc2nc(Br)sc21
InChIInChI=1S/C13H9BrFNOS/c14-13-16-10-5-7(6-11(17)12(10)18-13)8-3-1-2-4-9(8)15/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyDJZCENKSOPTZLD-ZETCQYMHSA-N
MW326.19 g/mol
LogP3.96
Rot. Bonds1

About (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 97033826) has the molecular formula C13H9BrFNOS and a molecular weight of 326.19 g/mol. Its IUPAC name is (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID97033826
Molecular FormulaC13H9BrFNOS
Molecular Weight326.19 g/mol
Exact Mass324.96
IUPAC Name(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1C[C@@H](c2ccccc2F)Cc2nc(Br)sc21
InChIInChI=1S/C13H9BrFNOS/c14-13-16-10-5-7(6-11(17)12(10)18-13)8-3-1-2-4-9(8)15/h1-4,7H,5-6H2/t7-/m0/s1
InChIKeyDJZCENKSOPTZLD-ZETCQYMHSA-N
XLogP3.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 97033826) is (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1C[C@@H](c2ccccc2F)Cc2nc(Br)sc21.
What is the InChIKey of (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is DJZCENKSOPTZLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H9BrFNOS/c14-13-16-10-5-7(6-11(17)12(10)18-13)8-3-1-2-4-9(8)15/h1-4,7H,5-6H2/t7-/m0/s1.
What are the key properties of (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
(5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 326.19 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-bromo-5-(2-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 97033826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).