2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one

C22H23F3N2O5S — CID 67243696

IUPAC2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCOc2cccc(OC(F)(F)F)c2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H23F3N2O5S/c1-21(2,3)27-20(28)18(19(33(27,29)30)15-8-5-4-6-9-15)26-12-13-31-16-10-7-11-17(14-16)32-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3
InChIKeyNDMJQNFEFMDLQX-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.89
Rot. Bonds7

About 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one

2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one (PubChem CID 67243696) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
PubChem CID67243696
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C(NCCOc2cccc(OC(F)(F)F)c2)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C22H23F3N2O5S/c1-21(2,3)27-20(28)18(19(33(27,29)30)15-8-5-4-6-9-15)26-12-13-31-16-10-7-11-17(14-16)32-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3
InChIKeyNDMJQNFEFMDLQX-UHFFFAOYSA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.89
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-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one?
The IUPAC name of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one (CID 67243696) is 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one.
What is the SMILES notation for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one?
The canonical SMILES for 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C(NCCOc2cccc(OC(F)(F)F)c2)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one?
The InChIKey is NDMJQNFEFMDLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-21(2,3)27-20(28)18(19(33(27,29)30)15-8-5-4-6-9-15)26-12-13-31-16-10-7-11-17(14-16)32-22(23,24)25/h4-11,14,26H,12-13H2,1-3H3.
What are the key properties of 2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one?
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one has a molecular weight of 484.50 g/mol, XLogP of 3.89, 7 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-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one is sourced from PubChem (CID 67243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).