(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate

C16H11NO5S — CID 8649193

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5S/c18-16(10-3-4-12-13(6-10)21-9-20-12)19-8-11-7-14(22-17-11)15-2-1-5-23-15/h1-7H,8-9H2
InChIKeySFYQKXSHTCQJFE-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.49
Rot. Bonds4

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 8649193) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID8649193
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11NO5S/c18-16(10-3-4-12-13(6-10)21-9-20-12)19-8-11-7-14(22-17-11)15-2-1-5-23-15/h1-7H,8-9H2
InChIKeySFYQKXSHTCQJFE-UHFFFAOYSA-N
XLogP3.49
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 8649193) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate is O=C(OCc1cc(-c2cccs2)on1)c1ccc2c(c1)OCO2.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is SFYQKXSHTCQJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-16(10-3-4-12-13(6-10)21-9-20-12)19-8-11-7-14(22-17-11)15-2-1-5-23-15/h1-7H,8-9H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 329.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8649193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).