2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one

C21H22F3N3O4S — CID 67241883

IUPAC2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCOc2ccc(C(F)(F)F)cn2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C21H22F3N3O4S/c1-20(2,3)27-19(28)17(18(32(27,29)30)14-7-5-4-6-8-14)25-11-12-31-16-10-9-15(13-26-16)21(22,23)24/h4-10,13,25H,11-12H2,1-3H3
InChIKeyDHLXFYAZCHQJEV-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.41
Rot. Bonds6

About 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one

2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one (PubChem CID 67241883) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one
PubChem CID67241883
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCOc2ccc(C(F)(F)F)cn2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C21H22F3N3O4S/c1-20(2,3)27-19(28)17(18(32(27,29)30)14-7-5-4-6-8-14)25-11-12-31-16-10-9-15(13-26-16)21(22,23)24/h4-10,13,25H,11-12H2,1-3H3
InChIKeyDHLXFYAZCHQJEV-UHFFFAOYSA-N
XLogP3.41
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one (CID 67241883) is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(NCCOc2ccc(C(F)(F)F)cn2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one?
The InChIKey is DHLXFYAZCHQJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-20(2,3)27-19(28)17(18(32(27,29)30)14-7-5-4-6-8-14)25-11-12-31-16-10-9-15(13-26-16)21(22,23)24/h4-10,13,25H,11-12H2,1-3H3.
What are the key properties of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one?
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one has a molecular weight of 469.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-1,2-thiazol-3-one is sourced from PubChem (CID 67241883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).