1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one

C13H7F3N2O3S — CID 59729363

IUPAC1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-c3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)9-2-1-5-17-11(9)7-3-4-8-10(6-7)22(20,21)18-12(8)19/h1-6H,(H,18,19)
InChIKeyBDYHGOJSPJALOE-UHFFFAOYSA-N
MW328.27 g/mol
LogP2.20
Rot. Bonds1

About 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one

1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one (PubChem CID 59729363) has the molecular formula C13H7F3N2O3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one
PubChem CID59729363
Molecular FormulaC13H7F3N2O3S
Molecular Weight328.27 g/mol
Exact Mass328.01
IUPAC Name1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc(-c3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C13H7F3N2O3S/c14-13(15,16)9-2-1-5-17-11(9)7-3-4-8-10(6-7)22(20,21)18-12(8)19/h1-6H,(H,18,19)
InChIKeyBDYHGOJSPJALOE-UHFFFAOYSA-N
XLogP2.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one (CID 59729363) is 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc(-c3ncccc3C(F)(F)F)ccc21.
What is the InChIKey of 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
The InChIKey is BDYHGOJSPJALOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3S/c14-13(15,16)9-2-1-5-17-11(9)7-3-4-8-10(6-7)22(20,21)18-12(8)19/h1-6H,(H,18,19).
What are the key properties of 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one?
1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one has a molecular weight of 328.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-[3-(trifluoromethyl)-2-pyridinyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 59729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).