3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C11H11F3N2O2S2 — CID 10543960

IUPAC3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)=O
InChIInChI=1S/C11H11F3N2O2S2/c1-20(17)5-4-16-8-3-2-7(18-11(12,13)14)6-9(8)19-10(16)15/h2-3,6,15H,4-5H2,1H3/b15-10-
InChIKeyLRGODYPLNAVOAD-GDNBJRDFSA-N
MW324.35 g/mol
LogP2.46
Rot. Bonds4

About 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 10543960) has the molecular formula C11H11F3N2O2S2 and a molecular weight of 324.35 g/mol. Its IUPAC name is 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID10543960
Molecular FormulaC11H11F3N2O2S2
Molecular Weight324.35 g/mol
Exact Mass324.02
IUPAC Name3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)=O
InChIInChI=1S/C11H11F3N2O2S2/c1-20(17)5-4-16-8-3-2-7(18-11(12,13)14)6-9(8)19-10(16)15/h2-3,6,15H,4-5H2,1H3/b15-10-
InChIKeyLRGODYPLNAVOAD-GDNBJRDFSA-N
XLogP2.46
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 10543960) is 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)=O.
What is the InChIKey of 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is LRGODYPLNAVOAD-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H11F3N2O2S2/c1-20(17)5-4-16-8-3-2-7(18-11(12,13)14)6-9(8)19-10(16)15/h2-3,6,15H,4-5H2,1H3/b15-10-.
What are the key properties of 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 324.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 10543960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).