bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole

C20H18F5N3S — CID 174498104

IUPACbicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESC1=CC2=CC=C1C2.FC(F)(F)C(F)(F)N1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C13H12F5N3S.C7H6/c14-12(15,16)13(17,18)21-6-4-20(5-7-21)9-2-1-3-10-11(9)19-8-22-10;1-2-7-4-3-6(1)5-7/h1-3,8H,4-7H2;1-4H,5H2
InChIKeyQLSCIRRMVUIPEX-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.39
Rot. Bonds2

About bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole

bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 174498104) has the molecular formula C20H18F5N3S and a molecular weight of 427.44 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID174498104
Molecular FormulaC20H18F5N3S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Namebicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole
SMILESC1=CC2=CC=C1C2.FC(F)(F)C(F)(F)N1CCN(c2cccc3scnc23)CC1
InChIInChI=1S/C13H12F5N3S.C7H6/c14-12(15,16)13(17,18)21-6-4-20(5-7-21)9-2-1-3-10-11(9)19-8-22-10;1-2-7-4-3-6(1)5-7/h1-3,8H,4-7H2;1-4H,5H2
InChIKeyQLSCIRRMVUIPEX-UHFFFAOYSA-N
XLogP5.39
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole (CID 174498104) is bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole is C1=CC2=CC=C1C2.FC(F)(F)C(F)(F)N1CCN(c2cccc3scnc23)CC1.
What is the InChIKey of bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is QLSCIRRMVUIPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3S.C7H6/c14-12(15,16)13(17,18)21-6-4-20(5-7-21)9-2-1-3-10-11(9)19-8-22-10;1-2-7-4-3-6(1)5-7/h1-3,8H,4-7H2;1-4H,5H2.
What are the key properties of bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole?
bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 427.44 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hepta-1,3,5-triene;4-[4-(1,1,2,2,2-pentafluoroethyl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174498104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).