2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one

C15H12FNOS — CID 52950326

IUPAC2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccc(F)cc3c2=O)c(C)c1
InChIInChI=1S/C15H12FNOS/c1-9-3-5-13(10(2)7-9)17-15(18)12-8-11(16)4-6-14(12)19-17/h3-8H,1-2H3
InChIKeySPDLTCATSJANKS-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.81
Rot. Bonds1

About 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one

2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one (PubChem CID 52950326) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one
PubChem CID52950326
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one
SMILESCc1ccc(-n2sc3ccc(F)cc3c2=O)c(C)c1
InChIInChI=1S/C15H12FNOS/c1-9-3-5-13(10(2)7-9)17-15(18)12-8-11(16)4-6-14(12)19-17/h3-8H,1-2H3
InChIKeySPDLTCATSJANKS-UHFFFAOYSA-N
XLogP3.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one (CID 52950326) is 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one is Cc1ccc(-n2sc3ccc(F)cc3c2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one?
The InChIKey is SPDLTCATSJANKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c1-9-3-5-13(10(2)7-9)17-15(18)12-8-11(16)4-6-14(12)19-17/h3-8H,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one?
2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one has a molecular weight of 273.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-fluoro-1,2-benzothiazol-3-one is sourced from PubChem (CID 52950326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).