3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine

C13H13F5N2O2S2 — CID 10667991

IUPAC3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(C(F)(F)C(F)(F)F)ccc2n1CCS(=O)(=O)CC
InChIInChI=1S/C13H13F5N2O2S2/c1-2-24(21,22)6-5-20-9-4-3-8(7-10(9)23-11(20)19)12(14,15)13(16,17)18/h3-4,7,19H,2,5-6H2,1H3/b19-11-
InChIKeyZVNNIQQEEIPQLY-ODLFYWEKSA-N
MW388.38 g/mol
LogP3.27
Rot. Bonds5

About 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine

3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine (PubChem CID 10667991) has the molecular formula C13H13F5N2O2S2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine
PubChem CID10667991
Molecular FormulaC13H13F5N2O2S2
Molecular Weight388.38 g/mol
Exact Mass388.03
IUPAC Name3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(C(F)(F)C(F)(F)F)ccc2n1CCS(=O)(=O)CC
InChIInChI=1S/C13H13F5N2O2S2/c1-2-24(21,22)6-5-20-9-4-3-8(7-10(9)23-11(20)19)12(14,15)13(16,17)18/h3-4,7,19H,2,5-6H2,1H3/b19-11-
InChIKeyZVNNIQQEEIPQLY-ODLFYWEKSA-N
XLogP3.27
TPSA62.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
CID 52992053
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
ethyl 2-(2-imino-6-sulfamoyl-1,3-benzothiazol-3-yl)acetate
CID 56724910
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
1-(4-fluorophenyl)-2-[4-[[2-imino-6-(trifluoromethyl)-1,3-benzothiazol-3-yl]methyl]piperidin-1-yl]ethanone
CID 87954817
2-(6-chloro-2-imino-1,3-benzothiazol-3-yl)ethanol
CID 768948
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
CID 3076383
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
6-fluoro-3-methyl-1,3-benzothiazol-2-imine
CID 2049829

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine (CID 10667991) is 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(C(F)(F)C(F)(F)F)ccc2n1CCS(=O)(=O)CC.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine?
The InChIKey is ZVNNIQQEEIPQLY-ODLFYWEKSA-N. The full InChI is InChI=1S/C13H13F5N2O2S2/c1-2-24(21,22)6-5-20-9-4-3-8(7-10(9)23-11(20)19)12(14,15)13(16,17)18/h3-4,7,19H,2,5-6H2,1H3/b19-11-.
What are the key properties of 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine?
3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine has a molecular weight of 388.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 10667991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).