ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate

C23H16FNO5S — CID 24761334

IUPACethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc1F
InChIInChI=1S/C23H16FNO5S/c1-2-27-23(26)16-5-3-13(9-17(16)24)20-21(25-30-22(20)15-7-8-31-11-15)14-4-6-18-19(10-14)29-12-28-18/h3-11H,2,12H2,1H3
InChIKeyFHZVIKWDLOTOKY-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.78
Rot. Bonds5

About ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate

ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate (PubChem CID 24761334) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate
PubChem CID24761334
Molecular FormulaC23H16FNO5S
Molecular Weight437.45 g/mol
Exact Mass437.07
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc1F
InChIInChI=1S/C23H16FNO5S/c1-2-27-23(26)16-5-3-13(9-17(16)24)20-21(25-30-22(20)15-7-8-31-11-15)14-4-6-18-19(10-14)29-12-28-18/h3-11H,2,12H2,1H3
InChIKeyFHZVIKWDLOTOKY-UHFFFAOYSA-N
XLogP5.78
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate (CID 24761334) is ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate is CCOC(=O)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc1F.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate?
The InChIKey is FHZVIKWDLOTOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5S/c1-2-27-23(26)16-5-3-13(9-17(16)24)20-21(25-30-22(20)15-7-8-31-11-15)14-4-6-18-19(10-14)29-12-28-18/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate?
ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate has a molecular weight of 437.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-1,2-oxazol-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 24761334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).