4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole

C18H17NO2S — CID 55542268

IUPAC4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSCc3ccccc3)co2)cc1
InChIInChI=1S/C18H17NO2S/c1-20-17-9-7-15(8-10-17)18-19-16(11-21-18)13-22-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyBHQHEPLOSAYGTQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.78
Rot. Bonds6

About 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole

4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole (PubChem CID 55542268) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
PubChem CID55542268
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSCc3ccccc3)co2)cc1
InChIInChI=1S/C18H17NO2S/c1-20-17-9-7-15(8-10-17)18-19-16(11-21-18)13-22-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyBHQHEPLOSAYGTQ-UHFFFAOYSA-N
XLogP4.78
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole (CID 55542268) is 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(CSCc3ccccc3)co2)cc1.
What is the InChIKey of 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is BHQHEPLOSAYGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-20-17-9-7-15(8-10-17)18-19-16(11-21-18)13-22-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3.
What are the key properties of 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole?
4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 311.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 55542268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).