2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

C21H16F3NO3S — CID 166438285

IUPAC2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccc(-c3ccccc3)cc2C(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)20(26)18-13-17(16-9-5-2-6-10-16)11-12-19(18)29(27,28)25(20)14-15-7-3-1-4-8-15/h1-13,26H,14H2
InChIKeyOYLQEIHCTXWORS-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.27
Rot. Bonds3

About 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol

2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166438285) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166438285
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccc(-c3ccccc3)cc2C(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H16F3NO3S/c22-21(23,24)20(26)18-13-17(16-9-5-2-6-10-16)11-12-19(18)29(27,28)25(20)14-15-7-3-1-4-8-15/h1-13,26H,14H2
InChIKeyOYLQEIHCTXWORS-UHFFFAOYSA-N
XLogP4.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166438285) is 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is O=S1(=O)c2ccc(-c3ccccc3)cc2C(O)(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is OYLQEIHCTXWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3S/c22-21(23,24)20(26)18-13-17(16-9-5-2-6-10-16)11-12-19(18)29(27,28)25(20)14-15-7-3-1-4-8-15/h1-13,26H,14H2.
What are the key properties of 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol?
2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 419.42 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dioxo-5-phenyl-3-(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166438285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).