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

C25H24F3NO4S — CID 58061039

IUPAC4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H24F3NO4S/c1-6-13-7-9-15(12-16(13)19-20(30)23(2,3)33-24(4,5)21(19)31)32-22-29-17-10-8-14(25(26,27)28)11-18(17)34-22/h7-12,30H,6H2,1-5H3
InChIKeyACDFNMJZLHRFOR-UHFFFAOYSA-N
MW491.53 g/mol
LogP7.10
Rot. Bonds4

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

4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58061039) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58061039
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(Oc2nc3ccc(C(F)(F)F)cc3s2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H24F3NO4S/c1-6-13-7-9-15(12-16(13)19-20(30)23(2,3)33-24(4,5)21(19)31)32-22-29-17-10-8-14(25(26,27)28)11-18(17)34-22/h7-12,30H,6H2,1-5H3
InChIKeyACDFNMJZLHRFOR-UHFFFAOYSA-N
XLogP7.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58061039) is 4-[2-ethyl-5-[[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(Oc2nc3ccc(C(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-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is ACDFNMJZLHRFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-6-13-7-9-15(12-16(13)19-20(30)23(2,3)33-24(4,5)21(19)31)32-22-29-17-10-8-14(25(26,27)28)11-18(17)34-22/h7-12,30H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[2-ethyl-5-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 491.53 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58061039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).