3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride

C11H12ClF3N2O3S2 — CID 67922388

IUPAC3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)(=O)=O
InChIInChI=1S/C11H11F3N2O3S2.ClH/c1-21(17,18)5-4-16-8-3-2-7(19-11(12,13)14)6-9(8)20-10(16)15;/h2-3,6,15H,4-5H2,1H3;1H/b15-10-;
InChIKeyCUTLQRTZPOOFIU-AZJSCORLSA-N
MW376.81 g/mol
LogP2.55
Rot. Bonds4

About 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride

3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (PubChem CID 67922388) has the molecular formula C11H12ClF3N2O3S2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.

Molecular Properties

Compound Name3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
PubChem CID67922388
Molecular FormulaC11H12ClF3N2O3S2
Molecular Weight376.81 g/mol
Exact Mass375.99
IUPAC Name3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)(=O)=O
InChIInChI=1S/C11H11F3N2O3S2.ClH/c1-21(17,18)5-4-16-8-3-2-7(19-11(12,13)14)6-9(8)20-10(16)15;/h2-3,6,15H,4-5H2,1H3;1H/b15-10-;
InChIKeyCUTLQRTZPOOFIU-AZJSCORLSA-N
XLogP2.55
TPSA72.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 3076386
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10550153
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
CID 19784255
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
CID 3076383
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine
CID 10667991
3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
CID 52992053
6-ethoxy-3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 91623636
3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 14836835

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The IUPAC name of 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (CID 67922388) is 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.
What is the SMILES notation for 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The canonical SMILES for 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The InChIKey is CUTLQRTZPOOFIU-AZJSCORLSA-N. The full InChI is InChI=1S/C11H11F3N2O3S2.ClH/c1-21(17,18)5-4-16-8-3-2-7(19-11(12,13)14)6-9(8)20-10(16)15;/h2-3,6,15H,4-5H2,1H3;1H/b15-10-;.
What are the key properties of 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride has a molecular weight of 376.81 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is sourced from PubChem (CID 67922388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).