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

C18H15NO4S — CID 58712046

IUPAC3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCOc1cc(-c2nocc2-c2ccc(SC)cc2)cc2c1OCO2
InChIInChI=1S/C18H15NO4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)17-14(9-23-19-17)11-3-5-13(24-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyUAVWDRDMMKEDII-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.47
Rot. Bonds4

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

3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (PubChem CID 58712046) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
PubChem CID58712046
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCOc1cc(-c2nocc2-c2ccc(SC)cc2)cc2c1OCO2
InChIInChI=1S/C18H15NO4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)17-14(9-23-19-17)11-3-5-13(24-2)6-4-11/h3-9H,10H2,1-2H3
InChIKeyUAVWDRDMMKEDII-UHFFFAOYSA-N
XLogP4.47
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The IUPAC name of 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (CID 58712046) is 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is COc1cc(-c2nocc2-c2ccc(SC)cc2)cc2c1OCO2.
What is the InChIKey of 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The InChIKey is UAVWDRDMMKEDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-20-15-7-12(8-16-18(15)22-10-21-16)17-14(9-23-19-17)11-3-5-13(24-2)6-4-11/h3-9H,10H2,1-2H3.
What are the key properties of 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole has a molecular weight of 341.39 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is sourced from PubChem (CID 58712046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).