1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one

C15H11F3N2O3S — CID 34360087

IUPAC1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)10-4-3-5-11(8-10)19-9-20-14(21)12-6-1-2-7-13(12)24(20,22)23/h1-8,19H,9H2
InChIKeyWDBZHFUFQQIHNX-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.92
Rot. Bonds3

About 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one (PubChem CID 34360087) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
PubChem CID34360087
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)10-4-3-5-11(8-10)19-9-20-14(21)12-6-1-2-7-13(12)24(20,22)23/h1-8,19H,9H2
InChIKeyWDBZHFUFQQIHNX-UHFFFAOYSA-N
XLogP2.92
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(trifluoromethyl)anilino]methyl]benzo[cd]indol-2-one
CID 35794746
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
CID 50927852
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
CID 166370388
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one (CID 34360087) is 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one?
The InChIKey is WDBZHFUFQQIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)10-4-3-5-11(8-10)19-9-20-14(21)12-6-1-2-7-13(12)24(20,22)23/h1-8,19H,9H2.
What are the key properties of 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one has a molecular weight of 356.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[[3-(trifluoromethyl)anilino]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 34360087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).