[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate

C17H13NO5S — CID 27370257

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C17H13NO5S/c19-17(8-13-2-1-5-24-13)20-9-12-7-15(23-18-12)11-3-4-14-16(6-11)22-10-21-14/h1-7H,8-10H2
InChIKeyVBDXFJOISCSGPG-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.42
Rot. Bonds5

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

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate (PubChem CID 27370257) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate
PubChem CID27370257
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C17H13NO5S/c19-17(8-13-2-1-5-24-13)20-9-12-7-15(23-18-12)11-3-4-14-16(6-11)22-10-21-14/h1-7H,8-10H2
InChIKeyVBDXFJOISCSGPG-UHFFFAOYSA-N
XLogP3.42
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate (CID 27370257) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate is O=C(Cc1cccs1)OCc1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate?
The InChIKey is VBDXFJOISCSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c19-17(8-13-2-1-5-24-13)20-9-12-7-15(23-18-12)11-3-4-14-16(6-11)22-10-21-14/h1-7H,8-10H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate has a molecular weight of 343.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 27370257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).