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

C19H15NO5S — CID 27370272

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C19H15NO5S/c1-26-18-5-3-2-4-14(18)19(21)22-10-13-9-16(25-20-13)12-6-7-15-17(8-12)24-11-23-15/h2-9H,10-11H2,1H3
InChIKeyUGGQEPNDDDYNJF-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.15
Rot. Bonds5

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

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate (PubChem CID 27370272) has the molecular formula C19H15NO5S and a molecular weight of 369.40 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate
PubChem CID27370272
Molecular FormulaC19H15NO5S
Molecular Weight369.40 g/mol
Exact Mass369.07
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1cc(-c2ccc3c(c2)OCO3)on1
InChIInChI=1S/C19H15NO5S/c1-26-18-5-3-2-4-14(18)19(21)22-10-13-9-16(25-20-13)12-6-7-15-17(8-12)24-11-23-15/h2-9H,10-11H2,1H3
InChIKeyUGGQEPNDDDYNJF-UHFFFAOYSA-N
XLogP4.15
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.15
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-methylsulfanylbenzoate?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate (CID 27370272) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCc1cc(-c2ccc3c(c2)OCO3)on1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate?
The InChIKey is UGGQEPNDDDYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5S/c1-26-18-5-3-2-4-14(18)19(21)22-10-13-9-16(25-20-13)12-6-7-15-17(8-12)24-11-23-15/h2-9H,10-11H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl 2-methylsulfanylbenzoate has a molecular weight of 369.40 g/mol, XLogP of 4.15, 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-methylsulfanylbenzoate is sourced from PubChem (CID 27370272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).