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

C14H18ClF3N2OS2 — CID 14674477

IUPAC3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC(C)(C)C
InChIInChI=1S/C14H17F3N2OS2.ClH/c1-13(2,3)21-7-6-19-10-5-4-9(20-14(15,16)17)8-11(10)22-12(19)18;/h4-5,8,18H,6-7H2,1-3H3;1H/b18-12-;
InChIKeyLOVRINOFVLCBTO-UWRQUICRSA-N
MW386.89 g/mol
LogP5.03
Rot. Bonds4

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

3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (PubChem CID 14674477) has the molecular formula C14H18ClF3N2OS2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.

Molecular Properties

Compound Name3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
PubChem CID14674477
Molecular FormulaC14H18ClF3N2OS2
Molecular Weight386.89 g/mol
Exact Mass386.05
IUPAC Name3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC(C)(C)C
InChIInChI=1S/C14H17F3N2OS2.ClH/c1-13(2,3)21-7-6-19-10-5-4-9(20-14(15,16)17)8-11(10)22-12(19)18;/h4-5,8,18H,6-7H2,1-3H3;1H/b18-12-;
InChIKeyLOVRINOFVLCBTO-UWRQUICRSA-N
XLogP5.03
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 3076386
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376
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
3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 14836835
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-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-imine
CID 52992053
5-methyl-3-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-imine
CID 21480091
6-fluoro-3-methyl-1,3-benzothiazol-2-imine
CID 2049829

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The IUPAC name of 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride (CID 14674477) is 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride.
What is the SMILES notation for 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The canonical SMILES for 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSC(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
The InChIKey is LOVRINOFVLCBTO-UWRQUICRSA-N. The full InChI is InChI=1S/C14H17F3N2OS2.ClH/c1-13(2,3)21-7-6-19-10-5-4-9(20-14(15,16)17)8-11(10)22-12(19)18;/h4-5,8,18H,6-7H2,1-3H3;1H/b18-12-;.
What are the key properties of 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride?
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride has a molecular weight of 386.89 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride is sourced from PubChem (CID 14674477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).