1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one

C15H10F3NO3S — CID 5032527

IUPAC1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)11-5-3-4-10(8-11)9-19-14(20)12-6-1-2-7-13(12)23(19,21)22/h1-8H,9H2
InChIKeyJDOORKUZGBSKNI-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.05
Rot. Bonds2

About 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (PubChem CID 5032527) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
PubChem CID5032527
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)11-5-3-4-10(8-11)9-19-14(20)12-6-1-2-7-13(12)23(19,21)22/h1-8H,9H2
InChIKeyJDOORKUZGBSKNI-UHFFFAOYSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
N-Benzylsaccharin
CID 95841
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879
1,2-Benzisothiazol-3(2H)-one, 2-(phenylmethyl)-
CID 9834674
1,2-Benzisothiazol-3(2H)-one, 2-(2-propenyl)-
CID 12223544
2-(2-Methylpropyl) benzisothiazolin-3-one
CID 21099553
acs.jmedchem.1c00409_ST.177
CID 134135259
2-(2-Propynyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 390929

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (CID 5032527) is 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is JDOORKUZGBSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-15(17,18)11-5-3-4-10(8-11)9-19-14(20)12-6-1-2-7-13(12)23(19,21)22/h1-8H,9H2.
What are the key properties of 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 341.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 5032527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).