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

C13H9ClFNOS — CID 64975701

IUPAC2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3cccc(Cl)c3F)nc21
InChIInChI=1S/C13H9ClFNOS/c14-8-4-1-3-7(11(8)15)13-16-12-9(17)5-2-6-10(12)18-13/h1,3-4H,2,5-6H2
InChIKeyYCPFOODUCZDKSL-UHFFFAOYSA-N
MW281.74 g/mol
LogP4.12
Rot. Bonds1

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

2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975701) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975701
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(-c3cccc(Cl)c3F)nc21
InChIInChI=1S/C13H9ClFNOS/c14-8-4-1-3-7(11(8)15)13-16-12-9(17)5-2-6-10(12)18-13/h1,3-4H,2,5-6H2
InChIKeyYCPFOODUCZDKSL-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-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975701) is 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(-c3cccc(Cl)c3F)nc21.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is YCPFOODUCZDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-8-4-1-3-7(11(8)15)13-16-12-9(17)5-2-6-10(12)18-13/h1,3-4H,2,5-6H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3-chloro-2-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-(3-chloro-2-fluorophenyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).