2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole

C20H16N2O2S — CID 56583626

IUPAC2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3ccnc4ccccc34)co2)cc1
InChIInChI=1S/C20H16N2O2S/c1-23-16-8-6-14(7-9-16)20-22-15(12-24-20)13-25-19-10-11-21-18-5-3-2-4-17(18)19/h2-12H,13H2,1H3
InChIKeyBXZSEURZPQPUCP-UHFFFAOYSA-N
MW348.43 g/mol
LogP5.19
Rot. Bonds5

About 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole

2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole (PubChem CID 56583626) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole
PubChem CID56583626
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3ccnc4ccccc34)co2)cc1
InChIInChI=1S/C20H16N2O2S/c1-23-16-8-6-14(7-9-16)20-22-15(12-24-20)13-25-19-10-11-21-18-5-3-2-4-17(18)19/h2-12H,13H2,1H3
InChIKeyBXZSEURZPQPUCP-UHFFFAOYSA-N
XLogP5.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole?
The IUPAC name of 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole (CID 56583626) is 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole is COc1ccc(-c2nc(CSc3ccnc4ccccc34)co2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole?
The InChIKey is BXZSEURZPQPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-23-16-8-6-14(7-9-16)20-22-15(12-24-20)13-25-19-10-11-21-18-5-3-2-4-17(18)19/h2-12H,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole?
2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole has a molecular weight of 348.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(quinolin-4-ylsulfanylmethyl)-1,3-oxazole is sourced from PubChem (CID 56583626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).