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

C13H9ClFNOS — CID 62501584

IUPAC2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3c(F)cccc3Cl)sc21
InChIInChI=1S/C13H9ClFNOS/c14-7-3-1-4-8(15)11(7)13-16-9-5-2-6-10(17)12(9)18-13/h1,3-4H,2,5-6H2
InChIKeyQHLYSDPGGNJNMN-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.12
Rot. Bonds1

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

2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62501584) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62501584
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(-c3c(F)cccc3Cl)sc21
InChIInChI=1S/C13H9ClFNOS/c14-7-3-1-4-8(15)11(7)13-16-9-5-2-6-10(17)12(9)18-13/h1,3-4H,2,5-6H2
InChIKeyQHLYSDPGGNJNMN-UHFFFAOYSA-N
XLogP4.12
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62501584) is 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(-c3c(F)cccc3Cl)sc21.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is QHLYSDPGGNJNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-7-3-1-4-8(15)11(7)13-16-9-5-2-6-10(17)12(9)18-13/h1,3-4H,2,5-6H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 281.74 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62501584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).