2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one

C14H10FNOS — CID 172877195

IUPAC2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1cc(-n2sc3ccccc3c2=O)ccc1F
InChIInChI=1S/C14H10FNOS/c1-9-8-10(6-7-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3
InChIKeyWCAWTAWTFITQED-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.50
Rot. Bonds1

About 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one

2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one (PubChem CID 172877195) has the molecular formula C14H10FNOS and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one
PubChem CID172877195
Molecular FormulaC14H10FNOS
Molecular Weight259.31 g/mol
Exact Mass259.05
IUPAC Name2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one
SMILESCc1cc(-n2sc3ccccc3c2=O)ccc1F
InChIInChI=1S/C14H10FNOS/c1-9-8-10(6-7-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3
InChIKeyWCAWTAWTFITQED-UHFFFAOYSA-N
XLogP3.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one (CID 172877195) is 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one is Cc1cc(-n2sc3ccccc3c2=O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one?
The InChIKey is WCAWTAWTFITQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNOS/c1-9-8-10(6-7-12(9)15)16-14(17)11-4-2-3-5-13(11)18-16/h2-8H,1H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one?
2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one has a molecular weight of 259.31 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 172877195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).