4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C25H24F3NO5S — CID 58061341

IUPAC4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3ccc(OC(F)(F)F)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H24F3NO5S/c1-6-13-7-8-14(11-16(13)19-20(30)23(2,3)34-24(4,5)21(19)31)32-22-29-17-10-9-15(12-18(17)35-22)33-25(26,27)28/h7-12,30H,6H2,1-5H3
InChIKeyNJYOASRXUGOOQG-UHFFFAOYSA-N
MW507.53 g/mol
LogP6.98
Rot. Bonds5

About 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061341) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061341
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3ccc(OC(F)(F)F)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H24F3NO5S/c1-6-13-7-8-14(11-16(13)19-20(30)23(2,3)34-24(4,5)21(19)31)32-22-29-17-10-9-15(12-18(17)35-22)33-25(26,27)28/h7-12,30H,6H2,1-5H3
InChIKeyNJYOASRXUGOOQG-UHFFFAOYSA-N
XLogP6.98
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061341) is 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nc3ccc(OC(F)(F)F)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is NJYOASRXUGOOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-6-13-7-8-14(11-16(13)19-20(30)23(2,3)34-24(4,5)21(19)31)32-22-29-17-10-9-15(12-18(17)35-22)33-25(26,27)28/h7-12,30H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 507.53 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).