2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

C14H11F3N2O5S — CID 162350786

IUPAC2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESCC(=O)N1C2(CC(=O)N(C)C2=O)c2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C14H11F3N2O5S/c1-7(20)19-13(6-10(21)18(2)12(13)22)8-4-3-5-9(14(15,16)17)11(8)25(19,23)24/h3-5H,6H2,1-2H3
InChIKeyLDQCGEMRKXPVSH-UHFFFAOYSA-N
MW376.31 g/mol
LogP0.84
Rot. Bonds

About 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione

2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (PubChem CID 162350786) has the molecular formula C14H11F3N2O5S and a molecular weight of 376.31 g/mol. Its IUPAC name is 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
PubChem CID162350786
Molecular FormulaC14H11F3N2O5S
Molecular Weight376.31 g/mol
Exact Mass376.03
IUPAC Name2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
SMILESCC(=O)N1C2(CC(=O)N(C)C2=O)c2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C14H11F3N2O5S/c1-7(20)19-13(6-10(21)18(2)12(13)22)8-4-3-5-9(14(15,16)17)11(8)25(19,23)24/h3-5H,6H2,1-2H3
InChIKeyLDQCGEMRKXPVSH-UHFFFAOYSA-N
XLogP0.84
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-7-fluoro-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
CID 162350768
2-acetyl-5-bromo-1'-methyl-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione
CID 162350778
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 166929005
1-acetyl-8-(trifluoromethyl)-2,4-dihydroquinolin-3-one
CID 82623495
1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
CID 117196491
1-methyl-4-(trifluoromethyl)-3H-indol-2-one
CID 57380795
3-ethyl-7-(trifluoromethyl)-2H-1-benzofuran-3-carboxylic acid
CID 135311406
1-methyl-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one
CID 67224028
(4R)-1,1'-dimethylspiro[3H-quinoline-4,3'-pyrrolidine]-2,2',5'-trione
CID 162402033
N-tert-butyl-2-oxo-3-(2-oxoazetidin-1-yl)-7-(trifluoromethyl)-1H-indole-3-carboxamide
CID 164610492
2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
CID 91372545
2,6-bis(trifluoromethyl)benzoate
CID 6927052

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione (CID 162350786) is 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is CC(=O)N1C2(CC(=O)N(C)C2=O)c2cccc(C(F)(F)F)c2S1(=O)=O.
What is the InChIKey of 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
The InChIKey is LDQCGEMRKXPVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5S/c1-7(20)19-13(6-10(21)18(2)12(13)22)8-4-3-5-9(14(15,16)17)11(8)25(19,23)24/h3-5H,6H2,1-2H3.
What are the key properties of 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione?
2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione has a molecular weight of 376.31 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1'-methyl-1,1-dioxo-7-(trifluoromethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 162350786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).