1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one

C16H10F3NO4S — CID 50927852

IUPAC1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10F3NO4S/c17-16(18,19)12-7-3-1-5-10(12)13(21)9-20-15(22)11-6-2-4-8-14(11)25(20,23)24/h1-8H,9H2
InChIKeyQDFBWMRUWOCDAX-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.73
Rot. Bonds3

About 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one (PubChem CID 50927852) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
PubChem CID50927852
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Name1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10F3NO4S/c17-16(18,19)12-7-3-1-5-10(12)13(21)9-20-15(22)11-6-2-4-8-14(11)25(20,23)24/h1-8H,9H2
InChIKeyQDFBWMRUWOCDAX-UHFFFAOYSA-N
XLogP2.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzylsaccharin
CID 95841
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
acs.jmedchem.1c00409_ST.177
CID 134135259
4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
2-[2-(4-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2814914
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
2-[2-(2-Fluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7433343
2-[2-(3,4-Difluorophenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7560362
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
1,1-Dioxo-2-phenacyl-1,2-benzothiazol-3-one
CID 658040

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one (CID 50927852) is 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The InChIKey is QDFBWMRUWOCDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c17-16(18,19)12-7-3-1-5-10(12)13(21)9-20-15(22)11-6-2-4-8-14(11)25(20,23)24/h1-8H,9H2.
What are the key properties of 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one has a molecular weight of 369.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 50927852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).