(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C19H16N2O6S — CID 18269494

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-12(13-4-5-15-16(7-13)25-11-24-15)20-26-10-19(22)23-9-14-8-17(27-21-14)18-3-2-6-28-18/h2-8H,9-11H2,1H3/b20-12+
InChIKeyAIDNKJYURAAMEP-UDWIEESQSA-N
MW400.41 g/mol
LogP3.62
Rot. Bonds7

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 18269494) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID18269494
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6S/c1-12(13-4-5-15-16(7-13)25-11-24-15)20-26-10-19(22)23-9-14-8-17(27-21-14)18-3-2-6-28-18/h2-8H,9-11H2,1H3/b20-12+
InChIKeyAIDNKJYURAAMEP-UDWIEESQSA-N
XLogP3.62
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 18269494) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is C/C(=N\OCC(=O)OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is AIDNKJYURAAMEP-UDWIEESQSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-12(13-4-5-15-16(7-13)25-11-24-15)20-26-10-19(22)23-9-14-8-17(27-21-14)18-3-2-6-28-18/h2-8H,9-11H2,1H3/b20-12+.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 400.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 18269494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).