[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C21H17F3N2O3S2 — CID 16607030

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C21H17F3N2O3S2/c1-13-25-16(11-30-13)12-31-18-8-3-2-7-17(18)20(28)29-10-19(27)26-15-6-4-5-14(9-15)21(22,23)24/h2-9,11H,10,12H2,1H3,(H,26,27)
InChIKeyGZJHEDIYYOALOM-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.56
Rot. Bonds7

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 16607030) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID16607030
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C21H17F3N2O3S2/c1-13-25-16(11-30-13)12-31-18-8-3-2-7-17(18)20(28)29-10-19(27)26-15-6-4-5-14(9-15)21(22,23)24/h2-9,11H,10,12H2,1H3,(H,26,27)
InChIKeyGZJHEDIYYOALOM-UHFFFAOYSA-N
XLogP5.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 16607030) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is GZJHEDIYYOALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c1-13-25-16(11-30-13)12-31-18-8-3-2-7-17(18)20(28)29-10-19(27)26-15-6-4-5-14(9-15)21(22,23)24/h2-9,11H,10,12H2,1H3,(H,26,27).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 466.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 16607030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).