3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole

C19H19NO3S — CID 58178241

IUPAC3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCOc1cc(-c2nocc2-c2ccc(SC)cc2)cc(C)c1OC
InChIInChI=1S/C19H19NO3S/c1-12-9-14(10-17(21-2)19(12)22-3)18-16(11-23-20-18)13-5-7-15(24-4)8-6-13/h5-11H,1-4H3
InChIKeyFSZFRMAPNLWWPV-UHFFFAOYSA-N
MW341.43 g/mol
LogP5.06
Rot. Bonds5

About 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole

3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (PubChem CID 58178241) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
PubChem CID58178241
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole
SMILESCOc1cc(-c2nocc2-c2ccc(SC)cc2)cc(C)c1OC
InChIInChI=1S/C19H19NO3S/c1-12-9-14(10-17(21-2)19(12)22-3)18-16(11-23-20-18)13-5-7-15(24-4)8-6-13/h5-11H,1-4H3
InChIKeyFSZFRMAPNLWWPV-UHFFFAOYSA-N
XLogP5.06
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The IUPAC name of 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole (CID 58178241) is 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is COc1cc(-c2nocc2-c2ccc(SC)cc2)cc(C)c1OC.
What is the InChIKey of 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
The InChIKey is FSZFRMAPNLWWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-12-9-14(10-17(21-2)19(12)22-3)18-16(11-23-20-18)13-5-7-15(24-4)8-6-13/h5-11H,1-4H3.
What are the key properties of 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole?
3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole has a molecular weight of 341.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxy-5-methylphenyl)-4-(4-methylsulfanylphenyl)-1,2-oxazole is sourced from PubChem (CID 58178241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).