[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C20H16F3N3O5S — CID 55529205

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)15-6-2-13(3-7-15)18-24-17(31-25-18)12-30-19(27)14-4-8-16(9-5-14)26-10-1-11-32(26,28)29/h2-9H,1,10-12H2
InChIKeyVMHNTMZWVVQHOH-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.65
Rot. Bonds5

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55529205) has the molecular formula C20H16F3N3O5S and a molecular weight of 467.43 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID55529205
Molecular FormulaC20H16F3N3O5S
Molecular Weight467.43 g/mol
Exact Mass467.08
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESO=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C20H16F3N3O5S/c21-20(22,23)15-6-2-13(3-7-15)18-24-17(31-25-18)12-30-19(27)14-4-8-16(9-5-14)26-10-1-11-32(26,28)29/h2-9H,1,10-12H2
InChIKeyVMHNTMZWVVQHOH-UHFFFAOYSA-N
XLogP3.65
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55529205) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is O=C(OCc1nc(-c2ccc(C(F)(F)F)cc2)no1)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is VMHNTMZWVVQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5S/c21-20(22,23)15-6-2-13(3-7-15)18-24-17(31-25-18)12-30-19(27)14-4-8-16(9-5-14)26-10-1-11-32(26,28)29/h2-9H,1,10-12H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 467.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55529205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).