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

C23H19NO6S — CID 25011572

IUPAC3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C23H19NO6S/c1-25-18-9-15(10-19(26-2)23(18)27-3)20-21(24-30-22(20)14-6-7-31-11-14)13-4-5-16-17(8-13)29-12-28-16/h4-11H,12H2,1-3H3
InChIKeyRYOGFSJETOGFOK-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.49
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole (PubChem CID 25011572) has the molecular formula C23H19NO6S and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
PubChem CID25011572
Molecular FormulaC23H19NO6S
Molecular Weight437.47 g/mol
Exact Mass437.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole
SMILESCOc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc(OC)c1OC
InChIInChI=1S/C23H19NO6S/c1-25-18-9-15(10-19(26-2)23(18)27-3)20-21(24-30-22(20)14-6-7-31-11-14)13-4-5-16-17(8-13)29-12-28-16/h4-11H,12H2,1-3H3
InChIKeyRYOGFSJETOGFOK-UHFFFAOYSA-N
XLogP5.49
TPSA72.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole (CID 25011572) is 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole is COc1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc(OC)c1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
The InChIKey is RYOGFSJETOGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6S/c1-25-18-9-15(10-19(26-2)23(18)27-3)20-21(24-30-22(20)14-6-7-31-11-14)13-4-5-16-17(8-13)29-12-28-16/h4-11H,12H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole?
3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole has a molecular weight of 437.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-thiophen-3-yl-4-(3,4,5-trimethoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 25011572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).