3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole

C18H15NO3S — CID 58178162

IUPAC3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO3S/c1-11-7-13(8-16-18(11)21-10-20-16)17-15(9-22-19-17)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyJDYLHLGGZOZLCP-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.77
Rot. Bonds3

About 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole

3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (PubChem CID 58178162) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
PubChem CID58178162
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1
InChIInChI=1S/C18H15NO3S/c1-11-7-13(8-16-18(11)21-10-20-16)17-15(9-22-19-17)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyJDYLHLGGZOZLCP-UHFFFAOYSA-N
XLogP4.77
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The IUPAC name of 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (CID 58178162) is 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is CSc1ccc(-c2conc2-c2cc(C)c3c(c2)OCO3)cc1.
What is the InChIKey of 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The InChIKey is JDYLHLGGZOZLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11-7-13(8-16-18(11)21-10-20-16)17-15(9-22-19-17)12-3-5-14(23-2)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole has a molecular weight of 325.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is sourced from PubChem (CID 58178162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).