2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one

C21H15F2NOS — CID 118879928

IUPAC2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one
SMILESCC(F)(F)c1ccc(-c2cccc(-n3sc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C21H15F2NOS/c1-21(22,23)16-11-9-14(10-12-16)15-5-4-6-17(13-15)24-20(25)18-7-2-3-8-19(18)26-24/h2-13H,1H3
InChIKeyJENFFAKPYLJCTO-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.83
Rot. Bonds3

About 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one

2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one (PubChem CID 118879928) has the molecular formula C21H15F2NOS and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one
PubChem CID118879928
Molecular FormulaC21H15F2NOS
Molecular Weight367.42 g/mol
Exact Mass367.08
IUPAC Name2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one
SMILESCC(F)(F)c1ccc(-c2cccc(-n3sc4ccccc4c3=O)c2)cc1
InChIInChI=1S/C21H15F2NOS/c1-21(22,23)16-11-9-14(10-12-16)15-5-4-6-17(13-15)24-20(25)18-7-2-3-8-19(18)26-24/h2-13H,1H3
InChIKeyJENFFAKPYLJCTO-UHFFFAOYSA-N
XLogP5.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)phenyl]-1,2-benzothiazol-3-one
CID 25181206
3-[9-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 167259635
2-[4-[3-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 171056615
7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
CID 167260204
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
5-methyl-2-phenyl-1,2-benzothiazol-3-one
CID 22416232
5-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-7-phenylindolo[2,3-b]carbazole
CID 167260203
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
9-(4-tert-butylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 58590190
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
3,6-ditert-butyl-9-[3-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]carbazole;9-[3-[3-(3,6-difluorocarbazol-9-yl)phenyl]phenyl]-3,6-difluorocarbazole;9-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 158767431
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one (CID 118879928) is 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one is CC(F)(F)c1ccc(-c2cccc(-n3sc4ccccc4c3=O)c2)cc1.
What is the InChIKey of 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one?
The InChIKey is JENFFAKPYLJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NOS/c1-21(22,23)16-11-9-14(10-12-16)15-5-4-6-17(13-15)24-20(25)18-7-2-3-8-19(18)26-24/h2-13H,1H3.
What are the key properties of 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one?
2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one has a molecular weight of 367.42 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 118879928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).