3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C20H21F3N4OS — CID 10550153

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)28-16-6-7-17-18(14-16)29-19(24)27(17)13-10-25-8-11-26(12-9-25)15-4-2-1-3-5-15/h1-7,14,24H,8-13H2/b24-19-
InChIKeyABHUMJXSVVFEPJ-CLCOLTQESA-N
MW422.48 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 10550153) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID10550153
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)28-16-6-7-17-18(14-16)29-19(24)27(17)13-10-25-8-11-26(12-9-25)15-4-2-1-3-5-15/h1-7,14,24H,8-13H2/b24-19-
InChIKeyABHUMJXSVVFEPJ-CLCOLTQESA-N
XLogP3.90
TPSA44.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 10550153) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is ABHUMJXSVVFEPJ-CLCOLTQESA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)28-16-6-7-17-18(14-16)29-19(24)27(17)13-10-25-8-11-26(12-9-25)15-4-2-1-3-5-15/h1-7,14,24H,8-13H2/b24-19-.
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 422.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 10550153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).