3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride

C20H23Cl4F3N4OS — CID 19784255

IUPAC3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClF3N4OS.3ClH/c21-14-2-1-3-15(12-14)27-9-6-26(7-10-27)8-11-28-17-5-4-16(29-20(22,23)24)13-18(17)30-19(28)25;;;/h1-5,12-13,25H,6-11H2;3*1H/b25-19-;;;
InChIKeyAHBVIKLIKJVREJ-JKPCKBSZSA-N
MW566.30 g/mol
LogP5.82
Rot. Bonds5

About 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride

3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride (PubChem CID 19784255) has the molecular formula C20H23Cl4F3N4OS and a molecular weight of 566.30 g/mol. Its IUPAC name is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride.

Molecular Properties

Compound Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
PubChem CID19784255
Molecular FormulaC20H23Cl4F3N4OS
Molecular Weight566.30 g/mol
Exact Mass564.03
IUPAC Name3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20ClF3N4OS.3ClH/c21-14-2-1-3-15(12-14)27-9-6-26(7-10-27)8-11-28-17-5-4-16(29-20(22,23)24)13-18(17)30-19(28)25;;;/h1-5,12-13,25H,6-11H2;3*1H/b25-19-;;;
InChIKeyAHBVIKLIKJVREJ-JKPCKBSZSA-N
XLogP5.82
TPSA44.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.30
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride?
The IUPAC name of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride (CID 19784255) is 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride.
What is the SMILES notation for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride?
The canonical SMILES for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride is Cl.Cl.Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride?
The InChIKey is AHBVIKLIKJVREJ-JKPCKBSZSA-N. The full InChI is InChI=1S/C20H20ClF3N4OS.3ClH/c21-14-2-1-3-15(12-14)27-9-6-26(7-10-27)8-11-28-17-5-4-16(29-20(22,23)24)13-18(17)30-19(28)25;;;/h1-5,12-13,25H,6-11H2;3*1H/b25-19-;;;.
What are the key properties of 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride?
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride has a molecular weight of 566.30 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride is sourced from PubChem (CID 19784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).