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

C15H10F3NO3S — CID 7382249

IUPAC1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)12-7-3-1-5-10(12)9-19-14(20)11-6-2-4-8-13(11)23(19,21)22/h1-8H,9H2
InChIKeyJAGKQDVFEZAXDN-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.05
Rot. Bonds2

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

1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (PubChem CID 7382249) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
PubChem CID7382249
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)12-7-3-1-5-10(12)9-19-14(20)11-6-2-4-8-13(11)23(19,21)22/h1-8H,9H2
InChIKeyJAGKQDVFEZAXDN-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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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one (CID 7382249) is 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is JAGKQDVFEZAXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-15(17,18)12-7-3-1-5-10(12)9-19-14(20)11-6-2-4-8-13(11)23(19,21)22/h1-8H,9H2.
What are the key properties of 1,1-dioxo-2-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 7382249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).