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

C20H17NO5S — CID 30608568

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H17NO5S/c22-20(12-27-11-14-4-2-1-3-5-14)23-10-16-9-18(26-21-16)15-6-7-17-19(8-15)25-13-24-17/h1-9H,10-13H2
InChIKeySJZPHVVJEJZXHA-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.05
Rot. Bonds7

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

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate (PubChem CID 30608568) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
PubChem CID30608568
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate
SMILESO=C(CSCc1ccccc1)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C20H17NO5S/c22-20(12-27-11-14-4-2-1-3-5-14)23-10-16-9-18(26-21-16)15-6-7-17-19(8-15)25-13-24-17/h1-9H,10-13H2
InChIKeySJZPHVVJEJZXHA-UHFFFAOYSA-N
XLogP4.05
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.05
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-benzylsulfanylacetate?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate (CID 30608568) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate is O=C(CSCc1ccccc1)OCc1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate?
The InChIKey is SJZPHVVJEJZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c22-20(12-27-11-14-4-2-1-3-5-14)23-10-16-9-18(26-21-16)15-6-7-17-19(8-15)25-13-24-17/h1-9H,10-13H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-benzylsulfanylacetate has a molecular weight of 383.43 g/mol, XLogP of 4.05, 7 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-benzylsulfanylacetate is sourced from PubChem (CID 30608568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).