1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one

C8H5F3N2O2S — CID 155432053

IUPAC1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESNS1(=O)=NC(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C8H5F3N2O2S/c9-8(10,11)4-1-2-5-6(3-4)16(12,15)13-7(5)14/h1-3H,(H2,12,13,14,15)
InChIKeyBKZLSWYYOKRZFL-UHFFFAOYSA-N
MW250.20 g/mol
LogP1.56
Rot. Bonds

About 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one

1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one (PubChem CID 155432053) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
PubChem CID155432053
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC Name1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
SMILESNS1(=O)=NC(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C8H5F3N2O2S/c9-8(10,11)4-1-2-5-6(3-4)16(12,15)13-7(5)14/h1-3H,(H2,12,13,14,15)
InChIKeyBKZLSWYYOKRZFL-UHFFFAOYSA-N
XLogP1.56
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one (CID 155432053) is 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one is NS1(=O)=NC(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one?
The InChIKey is BKZLSWYYOKRZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c9-8(10,11)4-1-2-5-6(3-4)16(12,15)13-7(5)14/h1-3H,(H2,12,13,14,15).
What are the key properties of 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one?
1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one has a molecular weight of 250.20 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-oxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 155432053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).