4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

C27H24F3NO3S — CID 91381982

IUPAC4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H24F3NO3S/c1-2-13-7-9-17(34-26-31-19-10-8-16(27(28,29)30)11-20(19)35-26)12-18(13)23-24(32)21-14-3-4-15(6-5-14)22(21)25(23)33/h7-12,14-15,21-23H,2-6H2,1H3
InChIKeyFKDYOKORDKLFCC-UHFFFAOYSA-N
MW499.55 g/mol
LogP6.96
Rot. Bonds4

About 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione

4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 91381982) has the molecular formula C27H24F3NO3S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
PubChem CID91381982
Molecular FormulaC27H24F3NO3S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Name4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
SMILESCCc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C27H24F3NO3S/c1-2-13-7-9-17(34-26-31-19-10-8-16(27(28,29)30)11-20(19)35-26)12-18(13)23-24(32)21-14-3-4-15(6-5-14)22(21)25(23)33/h7-12,14-15,21-23H,2-6H2,1H3
InChIKeyFKDYOKORDKLFCC-UHFFFAOYSA-N
XLogP6.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione (CID 91381982) is 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is CCc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1C1C(=O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
The InChIKey is FKDYOKORDKLFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3S/c1-2-13-7-9-17(34-26-31-19-10-8-16(27(28,29)30)11-20(19)35-26)12-18(13)23-24(32)21-14-3-4-15(6-5-14)22(21)25(23)33/h7-12,14-15,21-23H,2-6H2,1H3.
What are the key properties of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione?
4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 499.55 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 91381982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).