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

C12H13F3N2O3S2 — CID 10760590

IUPAC3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C12H13F3N2O3S2/c1-22(18,19)6-2-5-17-9-4-3-8(20-12(13,14)15)7-10(9)21-11(17)16/h3-4,7,16H,2,5-6H2,1H3/b16-11-
InChIKeyQKJMYKPJFNYNAT-WJDWOHSUSA-N
MW354.38 g/mol
LogP2.52
Rot. Bonds5

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

3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 10760590) has the molecular formula C12H13F3N2O3S2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID10760590
Molecular FormulaC12H13F3N2O3S2
Molecular Weight354.38 g/mol
Exact Mass354.03
IUPAC Name3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCS(C)(=O)=O
InChIInChI=1S/C12H13F3N2O3S2/c1-22(18,19)6-2-5-17-9-4-3-8(20-12(13,14)15)7-10(9)21-11(17)16/h3-4,7,16H,2,5-6H2,1H3/b16-11-
InChIKeyQKJMYKPJFNYNAT-WJDWOHSUSA-N
XLogP2.52
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 10760590) is 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCCS(C)(=O)=O.
What is the InChIKey of 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is QKJMYKPJFNYNAT-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H13F3N2O3S2/c1-22(18,19)6-2-5-17-9-4-3-8(20-12(13,14)15)7-10(9)21-11(17)16/h3-4,7,16H,2,5-6H2,1H3/b16-11-.
What are the key properties of 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 354.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 10760590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).