1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

C16H14F3NO3S — CID 10882832

IUPAC1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccccc2C(O)(C(F)(F)F)N1CCc1ccccc1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)15(21)13-8-4-5-9-14(13)24(22,23)20(15)11-10-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyOMBZFRGVCALIQO-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.64
Rot. Bonds3

About 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 10882832) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID10882832
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccccc2C(O)(C(F)(F)F)N1CCc1ccccc1
InChIInChI=1S/C16H14F3NO3S/c17-16(18,19)15(21)13-8-4-5-9-14(13)24(22,23)20(15)11-10-12-6-2-1-3-7-12/h1-9,21H,10-11H2
InChIKeyOMBZFRGVCALIQO-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 10882832) is 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is O=S1(=O)c2ccccc2C(O)(C(F)(F)F)N1CCc1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is OMBZFRGVCALIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c17-16(18,19)15(21)13-8-4-5-9-14(13)24(22,23)20(15)11-10-12-6-2-1-3-7-12/h1-9,21H,10-11H2.
What are the key properties of 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 357.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-phenylethyl)-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 10882832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).