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

C13H9ClFNOS — CID 64975088

IUPAC2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3ccc(F)cc3Cl)nc21
InChIInChI=1S/C13H9ClFNOS/c14-9-6-7(15)4-5-8(9)13-16-12-10(17)2-1-3-11(12)18-13/h4-6H,1-3H2
InChIKeyJRQWYUHESINXRO-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.12
Rot. Bonds1

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

2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975088) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975088
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3ccc(F)cc3Cl)nc21
InChIInChI=1S/C13H9ClFNOS/c14-9-6-7(15)4-5-8(9)13-16-12-10(17)2-1-3-11(12)18-13/h4-6H,1-3H2
InChIKeyJRQWYUHESINXRO-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-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975088) is 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(-c3ccc(F)cc3Cl)nc21.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is JRQWYUHESINXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-9-6-7(15)4-5-8(9)13-16-12-10(17)2-1-3-11(12)18-13/h4-6H,1-3H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(2-chloro-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-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-4-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).