1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol

C14H10F3NO3S — CID 68779489

IUPAC1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2c(cccc2C(F)(F)F)C(O)N1c1ccccc1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)11-8-4-7-10-12(11)22(20,21)18(13(10)19)9-5-2-1-3-6-9/h1-8,13,19H
InChIKeyKPLLSXIMQUVJJE-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.91
Rot. Bonds1

About 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol

1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol (PubChem CID 68779489) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol
PubChem CID68779489
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2c(cccc2C(F)(F)F)C(O)N1c1ccccc1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)11-8-4-7-10-12(11)22(20,21)18(13(10)19)9-5-2-1-3-6-9/h1-8,13,19H
InChIKeyKPLLSXIMQUVJJE-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.91
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-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol?
The IUPAC name of 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol (CID 68779489) is 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol.
What is the SMILES notation for 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol?
The canonical SMILES for 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol is O=S1(=O)c2c(cccc2C(F)(F)F)C(O)N1c1ccccc1.
What is the InChIKey of 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol?
The InChIKey is KPLLSXIMQUVJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c15-14(16,17)11-8-4-7-10-12(11)22(20,21)18(13(10)19)9-5-2-1-3-6-9/h1-8,13,19H.
What are the key properties of 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol?
1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol has a molecular weight of 329.30 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-ol is sourced from PubChem (CID 68779489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).