3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole

C21H14FNO4S — CID 24761298

IUPAC3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole
SMILESCOc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)ccc1F
InChIInChI=1S/C21H14FNO4S/c1-24-17-8-12(2-4-15(17)22)19-20(23-27-21(19)14-6-7-28-10-14)13-3-5-16-18(9-13)26-11-25-16/h2-10H,11H2,1H3
InChIKeyRIIYNEVXMZSBDH-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.61
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole

3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole (PubChem CID 24761298) has the molecular formula C21H14FNO4S and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole
PubChem CID24761298
Molecular FormulaC21H14FNO4S
Molecular Weight395.41 g/mol
Exact Mass395.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole
SMILESCOc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)ccc1F
InChIInChI=1S/C21H14FNO4S/c1-24-17-8-12(2-4-15(17)22)19-20(23-27-21(19)14-6-7-28-10-14)13-3-5-16-18(9-13)26-11-25-16/h2-10H,11H2,1H3
InChIKeyRIIYNEVXMZSBDH-UHFFFAOYSA-N
XLogP5.61
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole (CID 24761298) is 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole is COc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)ccc1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole?
The InChIKey is RIIYNEVXMZSBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO4S/c1-24-17-8-12(2-4-15(17)22)19-20(23-27-21(19)14-6-7-28-10-14)13-3-5-16-18(9-13)26-11-25-16/h2-10H,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole has a molecular weight of 395.41 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(4-fluoro-3-methoxyphenyl)-5-thiophen-3-yl-1,2-oxazole is sourced from PubChem (CID 24761298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).