2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C22H21F3N2O4S — CID 90848490

IUPAC2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1ccc(Oc2nc(C(F)(F)F)c(C#N)s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21F3N2O4S/c1-6-11-7-8-12(30-19-27-16(22(23,24)25)14(10-26)32-19)9-13(11)15-17(28)20(2,3)31-21(4,5)18(15)29/h7-9,15H,6H2,1-5H3
InChIKeyGQDUEPFDBMEKHB-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.20
Rot. Bonds4

About 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 90848490) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID90848490
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1ccc(Oc2nc(C(F)(F)F)c(C#N)s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H21F3N2O4S/c1-6-11-7-8-12(30-19-27-16(22(23,24)25)14(10-26)32-19)9-13(11)15-17(28)20(2,3)31-21(4,5)18(15)29/h7-9,15H,6H2,1-5H3
InChIKeyGQDUEPFDBMEKHB-UHFFFAOYSA-N
XLogP5.20
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 90848490) is 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is CCc1ccc(Oc2nc(C(F)(F)F)c(C#N)s2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GQDUEPFDBMEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-6-11-7-8-12(30-19-27-16(22(23,24)25)14(10-26)32-19)9-13(11)15-17(28)20(2,3)31-21(4,5)18(15)29/h7-9,15H,6H2,1-5H3.
What are the key properties of 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 466.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 90848490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).