[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C23H15F3N2O3S — CID 2361418

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H15F3N2O3S/c24-23(25,26)16-9-3-4-10-17(16)27-20(29)13-31-22(30)15-8-2-1-7-14(15)21-28-18-11-5-6-12-19(18)32-21/h1-12H,13H2,(H,27,29)
InChIKeyJUCAYJVFOOQLCB-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.78
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2361418) has the molecular formula C23H15F3N2O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
PubChem CID2361418
Molecular FormulaC23H15F3N2O3S
Molecular Weight456.45 g/mol
Exact Mass456.08
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H15F3N2O3S/c24-23(25,26)16-9-3-4-10-17(16)27-20(29)13-31-22(30)15-8-2-1-7-14(15)21-28-18-11-5-6-12-19(18)32-21/h1-12H,13H2,(H,27,29)
InChIKeyJUCAYJVFOOQLCB-UHFFFAOYSA-N
XLogP5.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107162
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338024
4-(Diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester
CID 2353548
[2-(2,6-Diethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2385257
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597103
Benzo[d]thiazol-2-ylmethyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 4425567
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 5056165
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 7190453
N-(1,3-benzothiazol-2-yl)-1-oxo-1H-isochromene-3-carboxamide
CID 752991

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2361418) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
The InChIKey is JUCAYJVFOOQLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O3S/c24-23(25,26)16-9-3-4-10-17(16)27-20(29)13-31-22(30)15-8-2-1-7-14(15)21-28-18-11-5-6-12-19(18)32-21/h1-12H,13H2,(H,27,29).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 456.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2361418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).