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

C20H23Cl4F3N4OS — CID 19784255

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 Name: 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
• PubChem CID: 19784255
• Molecular Formula: C20H23Cl4F3N4OS
• Molecular Weight: 566.30 g/mol
• Exact Mass: 564.03
• IUPAC Name: 3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;trihydrochloride
• SMILES: Cl.Cl.Cl.[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2cccc(Cl)c2)CC1
• InChI: 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-
• InChIKey: AHBVIKLIKJVREJ-JKPCKBSZSA-N
• XLogP: 5.82
• TPSA: 44.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.30
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).